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/GU_Apt_G1-cf2c00af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G1-cf2c00af/inputs/seq.fa: 1 curr_seq: _ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...............((((.((((((((((((.(((....))).))).....)))))......))))..))))........._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 17, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 16, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/GU_Apt_G1-cf2c00af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G1-cf2c00af/inputs/seq.fa: 1 curr_seq: _ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...............((((.((((((((((((.(((....))).))).....)))))......))))..))))........._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 17, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 16, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/GU_Apt_G1-cf2c00af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G1-cf2c00af/inputs/seq.fa: 1 curr_seq: _ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...............((((.((((((((((((.(((....))).))).....)))))......))))..))))........._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 17, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 16, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/GU_Apt_G1-cf2c00af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G1-cf2c00af/inputs/seq.fa: 1 curr_seq: _ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...............((((.((((((((((((.(((....))).))).....)))))......))))..))))........._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 17, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 16, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/GU_Apt_G1-cf2c00af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G1-cf2c00af/inputs/seq.fa: 1 curr_seq: _ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...............((((.((((((((((((.(((....))).))).....)))))......))))..))))........._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 17, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 16, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/GU_Apt_G1-cf2c00af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G1-cf2c00af/inputs/seq.fa: 1 curr_seq: _ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...............((((.((((((((((((.(((....))).))).....)))))......))))..))))........._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 17, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 16, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/GU_Apt_G1-cf2c00af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G1-cf2c00af/inputs/seq.fa: 1 curr_seq: _ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...............((((.((((((((((((.(((....))).))).....)))))......))))..))))........._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 17, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 16, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/GU_Apt_G1-cf2c00af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G1-cf2c00af/inputs/seq.fa: 1 curr_seq: _ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...............((((.((((((((((((.(((....))).))).....)))))......))))..))))........._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 17, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 16, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/GU_Apt_G1-cf2c00af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G1-cf2c00af/inputs/seq.fa: 1 curr_seq: _ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...............((((.((((((((((((.(((....))).))).....)))))......))))..))))........._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 17, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 16, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/GU_Apt_G1-cf2c00af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G1-cf2c00af/inputs/seq.fa: 1 curr_seq: _ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCACAAAAAAACCGUGCGAAAGGAGUCCUCCACCCUAUAGGGCGGAUACUUGGACUGCCGAGCCUUGGUGCAACAACCUAA 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...............((((.((((((((((((.(((....))).))).....)))))......))))..))))........._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 17, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 16, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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: -328.250389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.250389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.250389 (E_RNA) where: Base-Base interactions energy: -8.824 where: short stacking energy: -8.824 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -328.250389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.250389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.250389 (E_RNA) where: Base-Base interactions energy: -8.824 where: short stacking energy: -8.824 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -328.250389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.250389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.250389 (E_RNA) where: Base-Base interactions energy: -8.824 where: short stacking energy: -8.824 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -328.250389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.250389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.250389 (E_RNA) where: Base-Base interactions energy: -8.824 where: short stacking energy: -8.824 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -328.250389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.250389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.250389 (E_RNA) where: Base-Base interactions energy: -8.824 where: short stacking energy: -8.824 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -328.250389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.250389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.250389 (E_RNA) where: Base-Base interactions energy: -8.824 where: short stacking energy: -8.824 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -328.250389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.250389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.250389 (E_RNA) where: Base-Base interactions energy: -8.824 where: short stacking energy: -8.824 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -328.250389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.250389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.250389 (E_RNA) where: Base-Base interactions energy: -8.824 where: short stacking energy: -8.824 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -328.250389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.250389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.250389 (E_RNA) where: Base-Base interactions energy: -8.824 where: short stacking energy: -8.824 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -328.250389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.250389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.250389 (E_RNA) where: Base-Base interactions energy: -8.824 where: short stacking energy: -8.824 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -464.065283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.065283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.065283 (E_RNA) where: Base-Base interactions energy: -213.320 where: short stacking energy: -213.320 Base-Backbone interact. energy: -0.422 local terms energy: -250.323024 where: bonds (distance) C4'-P energy: -58.593 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -53.877 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: -409.257866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.257866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.257866 (E_RNA) where: Base-Base interactions energy: -173.489 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.301 local terms energy: -235.467659 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -60.530 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -37.618 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: -476.383215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.383215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.383215 (E_RNA) where: Base-Base interactions energy: -261.916 where: short stacking energy: -165.111 Base-Backbone interact. energy: -1.923 local terms energy: -212.543942 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -352.746407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.746407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.746407 (E_RNA) where: Base-Base interactions energy: -145.465 where: short stacking energy: -134.800 Base-Backbone interact. energy: -0.355 local terms energy: -206.926352 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -31.203 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: -329.664161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.664161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.664161 (E_RNA) where: Base-Base interactions energy: -137.599 where: short stacking energy: -115.554 Base-Backbone interact. energy: -0.607 local terms energy: -191.457706 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -20.464 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: -327.143132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.143132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.143132 (E_RNA) where: Base-Base interactions energy: -8.345 where: short stacking energy: -8.345 Base-Backbone interact. energy: -0.000 local terms energy: -318.797835 where: bonds (distance) C4'-P energy: -79.553 bonds (distance) P-C4' energy: -74.249 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -68.795 tors. eta vs tors. theta energy: -36.578 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: -336.801788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.801788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.401788 (E_RNA) where: Base-Base interactions energy: -128.847 where: short stacking energy: -100.267 Base-Backbone interact. energy: 0.455 local terms energy: -194.009515 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -20.199 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -335.473239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.473239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.473239 (E_RNA) where: Base-Base interactions energy: -35.699 where: short stacking energy: -35.699 Base-Backbone interact. energy: -0.000 local terms energy: -299.774270 where: bonds (distance) C4'-P energy: -72.206 bonds (distance) P-C4' energy: -65.973 flat angles C4'-P-C4' energy: -60.048 flat angles P-C4'-P energy: -65.198 tors. eta vs tors. theta energy: -36.349 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: -329.062690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.062690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.062690 (E_RNA) where: Base-Base interactions energy: -21.015 where: short stacking energy: -21.015 Base-Backbone interact. energy: -0.000 local terms energy: -308.047210 where: bonds (distance) C4'-P energy: -78.163 bonds (distance) P-C4' energy: -66.806 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -67.377 tors. eta vs tors. theta energy: -35.746 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: -327.180374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.180374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.180374 (E_RNA) where: Base-Base interactions energy: -8.345 where: short stacking energy: -8.345 Base-Backbone interact. energy: -0.000 local terms energy: -318.835077 where: bonds (distance) C4'-P energy: -79.553 bonds (distance) P-C4' energy: -74.249 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -68.833 tors. eta vs tors. theta energy: -36.578 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: -588.837634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.837634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.437634 (E_RNA) where: Base-Base interactions energy: -315.122 where: short stacking energy: -203.830 Base-Backbone interact. energy: -0.190 local terms energy: -232.124996 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -57.119 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -45.680 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -526.800172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.800172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.000172 (E_RNA) where: Base-Base interactions energy: -304.261 where: short stacking energy: -179.196 Base-Backbone interact. energy: 2.264 local terms energy: -223.002932 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -60.148 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -420.432141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.432141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.432141 (E_RNA) where: Base-Base interactions energy: -189.330 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.418 local terms energy: -230.683668 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -441.676469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.676469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.676469 (E_RNA) where: Base-Base interactions energy: -241.080 where: short stacking energy: -147.766 Base-Backbone interact. energy: -1.315 local terms energy: -199.281144 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -24.314 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: 3 Temperature: 1.100000 Total energy: -450.615814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.615814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.815814 (E_RNA) where: Base-Base interactions energy: -226.272 where: short stacking energy: -133.661 Base-Backbone interact. energy: -0.919 local terms energy: -221.623961 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -439.750254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.750254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.350254 (E_RNA) where: Base-Base interactions energy: -235.458 where: short stacking energy: -142.397 Base-Backbone interact. energy: -0.433 local terms energy: -189.459145 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -26.920 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -334.612161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.612161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.012161 (E_RNA) where: Base-Base interactions energy: -152.041 where: short stacking energy: -116.767 Base-Backbone interact. energy: 0.465 local terms energy: -161.435484 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -11.128 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -444.822144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.822144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.422144 (E_RNA) where: Base-Base interactions energy: -211.888 where: short stacking energy: -106.980 Base-Backbone interact. energy: 1.703 local terms energy: -175.237243 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -15.858 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -278.570561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.570561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.570561 (E_RNA) where: Base-Base interactions energy: -119.454 where: short stacking energy: -86.858 Base-Backbone interact. energy: 3.675 local terms energy: -162.792080 where: bonds (distance) C4'-P energy: -49.862 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -13.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -277.344267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.344267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.944267 (E_RNA) where: Base-Base interactions energy: -131.773 where: short stacking energy: -72.575 Base-Backbone interact. energy: -1.441 local terms energy: -129.730508 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: 2.667 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: 4 Temperature: 0.900000 Total energy: -648.709525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.709525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.909525 (E_RNA) where: Base-Base interactions energy: -349.087 where: short stacking energy: -208.830 Base-Backbone interact. energy: 0.181 local terms energy: -244.003544 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -534.093774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.093774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.293774 (E_RNA) where: Base-Base interactions energy: -325.206 where: short stacking energy: -179.628 Base-Backbone interact. energy: -1.516 local terms energy: -205.571810 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -61.080 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -476.225822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.225822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.225822 (E_RNA) where: Base-Base interactions energy: -254.611 where: short stacking energy: -170.757 Base-Backbone interact. energy: -1.037 local terms energy: -220.578036 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -37.003 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -449.020097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.020097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.820097 (E_RNA) where: Base-Base interactions energy: -251.922 where: short stacking energy: -146.439 Base-Backbone interact. energy: -1.291 local terms energy: -188.607337 where: bonds (distance) C4'-P energy: -55.773 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -546.283277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.283277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.883277 (E_RNA) where: Base-Base interactions energy: -330.819 where: short stacking energy: -181.280 Base-Backbone interact. energy: -1.025 local terms energy: -200.039081 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -36.684 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: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -421.115900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.115900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.515900 (E_RNA) where: Base-Base interactions energy: -212.924 where: short stacking energy: -127.764 Base-Backbone interact. energy: 1.477 local terms energy: -188.068768 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -24.547 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -611.883937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.883937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.883937 (E_RNA) where: Base-Base interactions energy: -329.184 where: short stacking energy: -136.870 Base-Backbone interact. energy: -0.345 local terms energy: -183.354165 where: bonds (distance) C4'-P energy: -56.936 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -27.831 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -347.532579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.532579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.532579 (E_RNA) where: Base-Base interactions energy: -168.154 where: short stacking energy: -75.924 Base-Backbone interact. energy: -2.134 local terms energy: -150.244885 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: 2.792 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: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -404.974022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.974022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.974022 (E_RNA) where: Base-Base interactions energy: -226.285 where: short stacking energy: -105.397 Base-Backbone interact. energy: 0.267 local terms energy: -133.956027 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: 3.550 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -332.824608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.824608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.824608 (E_RNA) where: Base-Base interactions energy: -156.373 where: short stacking energy: -67.249 Base-Backbone interact. energy: 0.815 local terms energy: -141.266737 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: 7.995 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -651.655277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.655277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.855277 (E_RNA) where: Base-Base interactions energy: -338.271 where: short stacking energy: -196.725 Base-Backbone interact. energy: -1.160 local terms energy: -247.424185 where: bonds (distance) C4'-P energy: -55.133 bonds (distance) P-C4' energy: -54.239 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -551.409221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.409221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.409221 (E_RNA) where: Base-Base interactions energy: -317.165 where: short stacking energy: -195.701 Base-Backbone interact. energy: -1.562 local terms energy: -232.682255 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -480.551674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.551674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.551674 (E_RNA) where: Base-Base interactions energy: -260.772 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.826 local terms energy: -218.954064 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -40.323 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: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -579.796156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.796156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.596156 (E_RNA) where: Base-Base interactions energy: -337.290 where: short stacking energy: -177.231 Base-Backbone interact. energy: -0.090 local terms energy: -217.216043 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -56.991 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -38.094 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: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -506.924463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.924463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.524463 (E_RNA) where: Base-Base interactions energy: -294.760 where: short stacking energy: -139.250 Base-Backbone interact. energy: 0.990 local terms energy: -189.754620 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -689.837863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.837863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.437863 (E_RNA) where: Base-Base interactions energy: -377.343 where: short stacking energy: -168.768 Base-Backbone interact. energy: -1.139 local terms energy: -206.955641 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -55.096 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -36.699 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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -419.433676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.433676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.633676 (E_RNA) where: Base-Base interactions energy: -212.431 where: short stacking energy: -119.724 Base-Backbone interact. energy: 0.061 local terms energy: -178.263694 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -12.769 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: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -505.781328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.781328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.181328 (E_RNA) where: Base-Base interactions energy: -272.709 where: short stacking energy: -122.203 Base-Backbone interact. energy: 1.536 local terms energy: -159.008861 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -14.881 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: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -362.383608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.383608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.583608 (E_RNA) where: Base-Base interactions energy: -170.248 where: short stacking energy: -92.224 Base-Backbone interact. energy: 0.461 local terms energy: -163.796666 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -9.533 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -418.654020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.654020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.654020 (E_RNA) where: Base-Base interactions energy: -232.406 where: short stacking energy: -90.903 Base-Backbone interact. energy: -0.647 local terms energy: -131.601232 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -3.637 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -672.312676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.312676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.712676 (E_RNA) where: Base-Base interactions energy: -358.732 where: short stacking energy: -189.048 Base-Backbone interact. energy: -0.005 local terms energy: -246.976557 where: bonds (distance) C4'-P energy: -60.785 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -54.438 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -572.313054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.313054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.313054 (E_RNA) where: Base-Base interactions energy: -338.953 where: short stacking energy: -202.374 Base-Backbone interact. energy: -1.316 local terms energy: -232.044465 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -58.038 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -45.556 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: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -593.254053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.254053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.654053 (E_RNA) where: Base-Base interactions energy: -348.117 where: short stacking energy: -184.244 Base-Backbone interact. energy: -2.667 local terms energy: -220.869922 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -35.365 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: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -474.111826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.111826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.111826 (E_RNA) where: Base-Base interactions energy: -281.709 where: short stacking energy: -154.460 Base-Backbone interact. energy: 0.223 local terms energy: -192.625203 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -24.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -733.029001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.029001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.829001 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -173.784 Base-Backbone interact. energy: -0.738 local terms energy: -213.905437 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -44.651 tors. eta vs tors. theta energy: -26.896 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: 6 Temperature: 1.150000 Total energy: -492.463577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.463577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.063577 (E_RNA) where: Base-Base interactions energy: -286.501 where: short stacking energy: -138.229 Base-Backbone interact. energy: 0.615 local terms energy: -165.177890 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -17.496 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: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -584.157006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.157006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.757006 (E_RNA) where: Base-Base interactions energy: -330.111 where: short stacking energy: -144.985 Base-Backbone interact. energy: 2.289 local terms energy: -178.934949 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -413.190536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.190536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.990536 (E_RNA) where: Base-Base interactions energy: -206.137 where: short stacking energy: -110.899 Base-Backbone interact. energy: 0.342 local terms energy: -173.195709 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -6.648 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: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -442.153326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.153326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.153326 (E_RNA) where: Base-Base interactions energy: -240.325 where: short stacking energy: -100.003 Base-Backbone interact. energy: 0.556 local terms energy: -139.383636 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -7.261 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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -382.900038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.900038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.300038 (E_RNA) where: Base-Base interactions energy: -181.300 where: short stacking energy: -84.636 Base-Backbone interact. energy: 0.333 local terms energy: -153.333091 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -11.974 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -676.627092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.627092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.027092 (E_RNA) where: Base-Base interactions energy: -355.602 where: short stacking energy: -189.127 Base-Backbone interact. energy: -0.237 local terms energy: -236.188784 where: bonds (distance) C4'-P energy: -52.808 bonds (distance) P-C4' energy: -61.469 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -37.327 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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -705.947432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.947432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.547432 (E_RNA) where: Base-Base interactions energy: -431.751 where: short stacking energy: -197.946 Base-Backbone interact. energy: -2.631 local terms energy: -239.165612 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -49.024 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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -562.770365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.770365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.370365 (E_RNA) where: Base-Base interactions energy: -325.687 where: short stacking energy: -195.290 Base-Backbone interact. energy: -3.432 local terms energy: -228.251246 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -46.909 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: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -779.419223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.419223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.219223 (E_RNA) where: Base-Base interactions energy: -436.765 where: short stacking energy: -195.906 Base-Backbone interact. energy: -3.535 local terms energy: -232.919576 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -494.290460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.290460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.290460 (E_RNA) where: Base-Base interactions energy: -277.024 where: short stacking energy: -146.976 Base-Backbone interact. energy: -0.928 local terms energy: -216.338692 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -30.869 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: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -593.448351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.448351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.848351 (E_RNA) where: Base-Base interactions energy: -314.309 where: short stacking energy: -132.539 Base-Backbone interact. energy: -3.369 local terms energy: -191.170405 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -23.527 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: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -507.612956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.612956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.012956 (E_RNA) where: Base-Base interactions energy: -281.216 where: short stacking energy: -136.756 Base-Backbone interact. energy: 0.393 local terms energy: -160.189616 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -12.110 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: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -445.890223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.890223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.690223 (E_RNA) where: Base-Base interactions energy: -207.538 where: short stacking energy: -102.987 Base-Backbone interact. energy: -1.516 local terms energy: -193.637087 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -55.896 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -502.227059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.227059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.827059 (E_RNA) where: Base-Base interactions energy: -258.995 where: short stacking energy: -121.476 Base-Backbone interact. energy: -0.813 local terms energy: -165.019848 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -410.685100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.685100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.685100 (E_RNA) where: Base-Base interactions energy: -195.454 where: short stacking energy: -89.631 Base-Backbone interact. energy: 1.315 local terms energy: -162.545941 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: 1.300 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -729.119915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.119915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.919915 (E_RNA) where: Base-Base interactions energy: -439.280 where: short stacking energy: -214.485 Base-Backbone interact. energy: -2.152 local terms energy: -253.488655 where: bonds (distance) C4'-P energy: -57.568 bonds (distance) P-C4' energy: -56.679 flat angles C4'-P-C4' energy: -58.003 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -43.579 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: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -693.197021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.197021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.397021 (E_RNA) where: Base-Base interactions energy: -388.787 where: short stacking energy: -195.173 Base-Backbone interact. energy: -0.938 local terms energy: -211.671840 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -38.351 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: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -813.445045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.445045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.845045 (E_RNA) where: Base-Base interactions energy: -486.617 where: short stacking energy: -213.017 Base-Backbone interact. energy: -0.423 local terms energy: -223.804919 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -610.621076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.621076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.421076 (E_RNA) where: Base-Base interactions energy: -367.183 where: short stacking energy: -169.925 Base-Backbone interact. energy: -1.557 local terms energy: -225.680733 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -39.051 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: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -666.470568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.470568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.470568 (E_RNA) where: Base-Base interactions energy: -379.872 where: short stacking energy: -172.424 Base-Backbone interact. energy: -0.705 local terms energy: -195.893666 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -26.895 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: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -441.018656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.018656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.018656 (E_RNA) where: Base-Base interactions energy: -269.321 where: short stacking energy: -124.800 Base-Backbone interact. energy: -1.572 local terms energy: -170.125394 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -57.353 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -14.385 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: 2 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -482.471203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.471203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.871203 (E_RNA) where: Base-Base interactions energy: -268.187 where: short stacking energy: -130.648 Base-Backbone interact. energy: 0.113 local terms energy: -165.797032 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -463.136935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.136935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.136935 (E_RNA) where: Base-Base interactions energy: -242.042 where: short stacking energy: -124.741 Base-Backbone interact. energy: 2.626 local terms energy: -178.721121 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -18.404 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: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -550.044247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.044247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.844247 (E_RNA) where: Base-Base interactions energy: -298.352 where: short stacking energy: -139.749 Base-Backbone interact. energy: 2.659 local terms energy: -184.151333 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -15.440 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: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -447.198260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.198260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.198260 (E_RNA) where: Base-Base interactions energy: -226.914 where: short stacking energy: -111.387 Base-Backbone interact. energy: -2.363 local terms energy: -163.921617 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -14.912 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -725.324506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.324506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.724506 (E_RNA) where: Base-Base interactions energy: -447.958 where: short stacking energy: -187.884 Base-Backbone interact. energy: -1.120 local terms energy: -245.646941 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -47.247 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: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -847.517408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.517408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.317408 (E_RNA) where: Base-Base interactions energy: -482.186 where: short stacking energy: -215.431 Base-Backbone interact. energy: -1.134 local terms energy: -248.997896 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -48.004 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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -679.066108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.066108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.866108 (E_RNA) where: Base-Base interactions energy: -372.328 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.126 local terms energy: -209.412177 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -57.517 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -29.671 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: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -772.613169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.613169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.013169 (E_RNA) where: Base-Base interactions energy: -450.665 where: short stacking energy: -205.136 Base-Backbone interact. energy: -2.189 local terms energy: -226.158375 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -582.109125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.109125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.309125 (E_RNA) where: Base-Base interactions energy: -359.293 where: short stacking energy: -172.479 Base-Backbone interact. energy: -4.125 local terms energy: -207.891971 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -563.095361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.095361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.695361 (E_RNA) where: Base-Base interactions energy: -338.828 where: short stacking energy: -146.723 Base-Backbone interact. energy: -2.480 local terms energy: -162.387543 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -412.316423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.316423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.516423 (E_RNA) where: Base-Base interactions energy: -232.931 where: short stacking energy: -148.919 Base-Backbone interact. energy: 4.087 local terms energy: -181.673046 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -593.395278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.395278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.995278 (E_RNA) where: Base-Base interactions energy: -316.684 where: short stacking energy: -167.713 Base-Backbone interact. energy: 1.170 local terms energy: -200.481835 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -38.128 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: 9 Temperature: 1.300000 Total energy: -539.906604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.906604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.506604 (E_RNA) where: Base-Base interactions energy: -274.690 where: short stacking energy: -130.785 Base-Backbone interact. energy: -1.096 local terms energy: -186.721215 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -12.655 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -467.458424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.458424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.058424 (E_RNA) where: Base-Base interactions energy: -251.296 where: short stacking energy: -108.323 Base-Backbone interact. energy: -0.286 local terms energy: -147.475661 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -6.826 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -859.102870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.102870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.902870 (E_RNA) where: Base-Base interactions energy: -502.386 where: short stacking energy: -215.139 Base-Backbone interact. energy: -0.628 local terms energy: -240.888596 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -46.019 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: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -733.430132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.430132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.030132 (E_RNA) where: Base-Base interactions energy: -457.121 where: short stacking energy: -205.233 Base-Backbone interact. energy: -1.509 local terms energy: -242.399806 where: bonds (distance) C4'-P energy: -55.009 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -52.275 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: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -803.890537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.890537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.490537 (E_RNA) where: Base-Base interactions energy: -480.990 where: short stacking energy: -202.958 Base-Backbone interact. energy: 1.048 local terms energy: -228.548257 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -43.629 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -657.332910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.332910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.532910 (E_RNA) where: Base-Base interactions energy: -338.770 where: short stacking energy: -170.480 Base-Backbone interact. energy: 1.711 local terms energy: -219.473358 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -607.890787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.890787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.890787 (E_RNA) where: Base-Base interactions energy: -335.448 where: short stacking energy: -156.971 Base-Backbone interact. energy: -1.501 local terms energy: -198.941596 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -557.599233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.599233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.199233 (E_RNA) where: Base-Base interactions energy: -340.181 where: short stacking energy: -151.759 Base-Backbone interact. energy: -1.745 local terms energy: -210.273346 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -39.155 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: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -623.392652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.392652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.592652 (E_RNA) where: Base-Base interactions energy: -348.125 where: short stacking energy: -179.656 Base-Backbone interact. energy: 1.386 local terms energy: -202.853352 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -364.147351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.147351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.947351 (E_RNA) where: Base-Base interactions energy: -179.211 where: short stacking energy: -103.619 Base-Backbone interact. energy: 0.144 local terms energy: -177.880451 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -551.855589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.855589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.655589 (E_RNA) where: Base-Base interactions energy: -290.322 where: short stacking energy: -145.585 Base-Backbone interact. energy: -1.357 local terms energy: -180.975953 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -16.955 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: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -464.780759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.780759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.980759 (E_RNA) where: Base-Base interactions energy: -239.838 where: short stacking energy: -102.839 Base-Backbone interact. energy: -0.877 local terms energy: -150.265748 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -7.616 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -863.263118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.263118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.063118 (E_RNA) where: Base-Base interactions energy: -513.367 where: short stacking energy: -230.343 Base-Backbone interact. energy: -0.100 local terms energy: -234.596030 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -60.688 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -48.222 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: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -842.213783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.213783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.813783 (E_RNA) where: Base-Base interactions energy: -506.770 where: short stacking energy: -216.547 Base-Backbone interact. energy: 0.609 local terms energy: -231.652502 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -736.249261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.249261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.849261 (E_RNA) where: Base-Base interactions energy: -471.458 where: short stacking energy: -213.213 Base-Backbone interact. energy: -0.766 local terms energy: -240.626069 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -52.861 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -55.521 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: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -641.901334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.901334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.101334 (E_RNA) where: Base-Base interactions energy: -354.330 where: short stacking energy: -158.756 Base-Backbone interact. energy: -0.753 local terms energy: -204.018172 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -24.849 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: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -623.933124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.933124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.133124 (E_RNA) where: Base-Base interactions energy: -337.334 where: short stacking energy: -165.015 Base-Backbone interact. energy: 0.322 local terms energy: -186.121112 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -724.955071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.955071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.355071 (E_RNA) where: Base-Base interactions energy: -403.201 where: short stacking energy: -195.769 Base-Backbone interact. energy: -0.912 local terms energy: -236.242552 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -49.227 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: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -506.651387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.651387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.051387 (E_RNA) where: Base-Base interactions energy: -293.586 where: short stacking energy: -132.391 Base-Backbone interact. energy: -0.169 local terms energy: -209.295639 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -578.067246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.067246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.867246 (E_RNA) where: Base-Base interactions energy: -304.250 where: short stacking energy: -147.262 Base-Backbone interact. energy: -1.539 local terms energy: -193.078244 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -23.508 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: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -393.552503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.552503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.952503 (E_RNA) where: Base-Base interactions energy: -212.047 where: short stacking energy: -97.918 Base-Backbone interact. energy: -0.769 local terms energy: -159.136405 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -2.567 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: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -475.084134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.084134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.284134 (E_RNA) where: Base-Base interactions energy: -237.316 where: short stacking energy: -121.034 Base-Backbone interact. energy: -0.630 local terms energy: -163.338329 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -16.217 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -882.442266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.442266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.442266 (E_RNA) where: Base-Base interactions energy: -514.935 where: short stacking energy: -222.910 Base-Backbone interact. energy: 0.541 local terms energy: -269.048492 where: bonds (distance) C4'-P energy: -61.391 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -62.441 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -52.701 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -859.038618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.038618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.238618 (E_RNA) where: Base-Base interactions energy: -482.292 where: short stacking energy: -209.630 Base-Backbone interact. energy: -0.977 local terms energy: -256.970082 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -59.940 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: -118.800 (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: 12 Temperature: 1.000000 Total energy: -681.848487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.848487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.448487 (E_RNA) where: Base-Base interactions energy: -422.921 where: short stacking energy: -205.952 Base-Backbone interact. energy: -0.711 local terms energy: -225.817097 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -52.296 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: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -658.669702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.669702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.669702 (E_RNA) where: Base-Base interactions energy: -359.822 where: short stacking energy: -168.029 Base-Backbone interact. energy: 0.551 local terms energy: -209.398370 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -52.264 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -29.321 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: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -789.337766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.337766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.937766 (E_RNA) where: Base-Base interactions energy: -442.319 where: short stacking energy: -212.992 Base-Backbone interact. energy: -1.304 local terms energy: -250.314594 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -60.373 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: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -668.139986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.139986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.339986 (E_RNA) where: Base-Base interactions energy: -353.353 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.193 local terms energy: -204.793078 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -31.157 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: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -601.813685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.813685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.613685 (E_RNA) where: Base-Base interactions energy: -326.116 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.613 local terms energy: -195.885051 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -20.392 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: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -474.689449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.689449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.689449 (E_RNA) where: Base-Base interactions energy: -277.575 where: short stacking energy: -149.295 Base-Backbone interact. energy: -1.489 local terms energy: -195.625542 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -28.352 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: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -586.366660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.366660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.166660 (E_RNA) where: Base-Base interactions energy: -318.238 where: short stacking energy: -145.206 Base-Backbone interact. energy: -0.060 local terms energy: -170.868941 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -12.431 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: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -355.382342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.382342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.382342 (E_RNA) where: Base-Base interactions energy: -185.250 where: short stacking energy: -81.061 Base-Backbone interact. energy: -0.229 local terms energy: -133.902954 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -872.980821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.980821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.180821 (E_RNA) where: Base-Base interactions energy: -526.469 where: short stacking energy: -220.460 Base-Backbone interact. energy: -0.886 local terms energy: -244.825254 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -60.469 flat angles P-C4'-P energy: -40.830 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -894.501328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.501328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.701328 (E_RNA) where: Base-Base interactions energy: -517.742 where: short stacking energy: -228.469 Base-Backbone interact. energy: 0.571 local terms energy: -258.529970 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -57.534 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -58.697 Dist. restrs. and SS energy: -118.800 (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: 13 Temperature: 1.000000 Total energy: -728.301062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.301062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.101062 (E_RNA) where: Base-Base interactions energy: -461.066 where: short stacking energy: -216.060 Base-Backbone interact. energy: -0.126 local terms energy: -241.909619 where: bonds (distance) C4'-P energy: -58.105 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -53.797 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: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -795.190108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.190108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.590108 (E_RNA) where: Base-Base interactions energy: -440.018 where: short stacking energy: -216.179 Base-Backbone interact. energy: -1.148 local terms energy: -251.424466 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -655.561305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.561305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.361305 (E_RNA) where: Base-Base interactions energy: -353.623 where: short stacking energy: -156.077 Base-Backbone interact. energy: -1.184 local terms energy: -203.555026 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -679.111593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.111593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.511593 (E_RNA) where: Base-Base interactions energy: -383.530 where: short stacking energy: -163.792 Base-Backbone interact. energy: 3.526 local terms energy: -187.508303 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -594.006083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.006083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.806083 (E_RNA) where: Base-Base interactions energy: -320.162 where: short stacking energy: -156.996 Base-Backbone interact. energy: -1.310 local terms energy: -193.333971 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -30.399 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: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -647.237710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.237710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.837710 (E_RNA) where: Base-Base interactions energy: -353.523 where: short stacking energy: -123.010 Base-Backbone interact. energy: -2.564 local terms energy: -159.750561 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -20.599 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: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -456.782034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.782034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.782034 (E_RNA) where: Base-Base interactions energy: -276.910 where: short stacking energy: -132.497 Base-Backbone interact. energy: -1.812 local terms energy: -178.059343 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -22.192 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: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -383.193592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.193592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.393592 (E_RNA) where: Base-Base interactions energy: -185.676 where: short stacking energy: -99.490 Base-Backbone interact. energy: 0.484 local terms energy: -142.201198 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -54.222 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: 7.250 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -888.942870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.942870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.342870 (E_RNA) where: Base-Base interactions energy: -503.863 where: short stacking energy: -220.176 Base-Backbone interact. energy: -0.796 local terms energy: -263.683531 where: bonds (distance) C4'-P energy: -59.063 bonds (distance) P-C4' energy: -56.849 flat angles C4'-P-C4' energy: -54.369 flat angles P-C4'-P energy: -47.303 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -850.897943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.897943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.697943 (E_RNA) where: Base-Base interactions energy: -500.293 where: short stacking energy: -226.622 Base-Backbone interact. energy: 0.029 local terms energy: -244.433606 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -49.823 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: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -831.637616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.637616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.837616 (E_RNA) where: Base-Base interactions energy: -468.213 where: short stacking energy: -231.632 Base-Backbone interact. energy: -0.818 local terms energy: -261.806201 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -67.480 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -649.247311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.247311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.847311 (E_RNA) where: Base-Base interactions energy: -395.701 where: short stacking energy: -186.641 Base-Backbone interact. energy: -3.088 local terms energy: -227.058832 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -49.952 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: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -708.565432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.565432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.765432 (E_RNA) where: Base-Base interactions energy: -383.371 where: short stacking energy: -174.050 Base-Backbone interact. energy: 0.984 local terms energy: -207.378263 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -649.446506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.446506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.246506 (E_RNA) where: Base-Base interactions energy: -354.115 where: short stacking energy: -152.851 Base-Backbone interact. energy: -1.305 local terms energy: -196.826406 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -27.520 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: 14 Temperature: 1.200000 Total energy: -700.014139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.014139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.814139 (E_RNA) where: Base-Base interactions energy: -386.136 where: short stacking energy: -151.402 Base-Backbone interact. energy: -0.954 local terms energy: -188.724012 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -24.141 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: 14 Temperature: 1.250000 Total energy: -606.037416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.037416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.837416 (E_RNA) where: Base-Base interactions energy: -334.523 where: short stacking energy: -155.379 Base-Backbone interact. energy: -1.333 local terms energy: -190.981054 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -24.943 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: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -417.268192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.268192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.268192 (E_RNA) where: Base-Base interactions energy: -239.096 where: short stacking energy: -114.557 Base-Backbone interact. energy: 0.658 local terms energy: -178.830263 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -25.679 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: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -413.338240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.338240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.938240 (E_RNA) where: Base-Base interactions energy: -211.829 where: short stacking energy: -101.785 Base-Backbone interact. energy: 3.492 local terms energy: -145.601283 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -0.831 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -911.065586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.065586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.665586 (E_RNA) where: Base-Base interactions energy: -521.689 where: short stacking energy: -237.233 Base-Backbone interact. energy: -1.629 local terms energy: -265.346754 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -61.799 flat angles P-C4'-P energy: -43.914 tors. eta vs tors. theta energy: -56.903 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -857.823220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.823220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.023220 (E_RNA) where: Base-Base interactions energy: -478.326 where: short stacking energy: -234.815 Base-Backbone interact. energy: -1.275 local terms energy: -268.422760 where: bonds (distance) C4'-P energy: -62.465 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -59.198 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: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -819.324202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.324202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.724202 (E_RNA) where: Base-Base interactions energy: -488.718 where: short stacking energy: -201.287 Base-Backbone interact. energy: -2.165 local terms energy: -225.841267 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -817.122122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.122122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.522122 (E_RNA) where: Base-Base interactions energy: -469.887 where: short stacking energy: -218.974 Base-Backbone interact. energy: -0.162 local terms energy: -217.472785 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -46.456 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: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -608.095131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.095131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.895131 (E_RNA) where: Base-Base interactions energy: -381.637 where: short stacking energy: -174.780 Base-Backbone interact. energy: -3.037 local terms energy: -198.220836 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -32.963 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: 15 Temperature: 1.150000 Total energy: -747.651198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.651198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.451198 (E_RNA) where: Base-Base interactions energy: -406.935 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.534 local terms energy: -215.981962 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -31.814 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: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -635.889552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.889552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.089552 (E_RNA) where: Base-Base interactions energy: -355.318 where: short stacking energy: -153.309 Base-Backbone interact. energy: -1.780 local terms energy: -186.991951 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -25.928 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: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -622.079694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.079694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.879694 (E_RNA) where: Base-Base interactions energy: -356.989 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.694 local terms energy: -185.196478 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -35.130 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: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -381.221852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.221852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.421852 (E_RNA) where: Base-Base interactions energy: -213.497 where: short stacking energy: -103.677 Base-Backbone interact. energy: -2.483 local terms energy: -163.442204 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -13.501 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: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -428.261646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.261646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.061646 (E_RNA) where: Base-Base interactions energy: -213.892 where: short stacking energy: -102.977 Base-Backbone interact. energy: -1.392 local terms energy: -169.777678 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -8.956 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -903.868281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.868281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.268281 (E_RNA) where: Base-Base interactions energy: -523.901 where: short stacking energy: -223.951 Base-Backbone interact. energy: 1.427 local terms energy: -260.794308 where: bonds (distance) C4'-P energy: -58.935 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -58.109 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -893.661126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.661126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.661126 (E_RNA) where: Base-Base interactions energy: -506.594 where: short stacking energy: -249.324 Base-Backbone interact. energy: -0.506 local terms energy: -278.561503 where: bonds (distance) C4'-P energy: -58.445 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -66.302 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: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -829.724428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.724428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.524428 (E_RNA) where: Base-Base interactions energy: -499.212 where: short stacking energy: -217.828 Base-Backbone interact. energy: -0.380 local terms energy: -223.933057 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -58.291 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -52.786 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: 16 Temperature: 1.050000 Total energy: -819.914029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.914029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.514029 (E_RNA) where: Base-Base interactions energy: -456.793 where: short stacking energy: -219.256 Base-Backbone interact. energy: -0.825 local terms energy: -230.896262 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -57.118 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -46.859 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: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -788.743621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.743621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.943621 (E_RNA) where: Base-Base interactions energy: -441.646 where: short stacking energy: -180.019 Base-Backbone interact. energy: 0.160 local terms energy: -219.457808 where: bonds (distance) C4'-P energy: -52.690 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -42.968 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: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -549.945399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.945399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.545399 (E_RNA) where: Base-Base interactions energy: -311.977 where: short stacking energy: -156.540 Base-Backbone interact. energy: 0.610 local terms energy: -215.179322 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -633.253100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.253100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.653100 (E_RNA) where: Base-Base interactions energy: -349.274 where: short stacking energy: -150.377 Base-Backbone interact. energy: -1.466 local terms energy: -188.912529 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -29.338 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: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -616.783440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.783440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.983440 (E_RNA) where: Base-Base interactions energy: -337.947 where: short stacking energy: -154.531 Base-Backbone interact. energy: 1.252 local terms energy: -206.288311 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -29.974 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: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -477.090153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.090153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.890153 (E_RNA) where: Base-Base interactions energy: -235.840 where: short stacking energy: -123.680 Base-Backbone interact. energy: 0.034 local terms energy: -198.084456 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -369.835764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.835764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.835764 (E_RNA) where: Base-Base interactions energy: -184.641 where: short stacking energy: -111.716 Base-Backbone interact. energy: -0.052 local terms energy: -185.142810 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -56.460 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -15.652 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: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -904.914549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.914549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.914549 (E_RNA) where: Base-Base interactions energy: -517.311 where: short stacking energy: -241.704 Base-Backbone interact. energy: -1.005 local terms energy: -269.598758 where: bonds (distance) C4'-P energy: -57.264 bonds (distance) P-C4' energy: -59.306 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -66.807 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -879.452650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.452650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.052650 (E_RNA) where: Base-Base interactions energy: -518.667 where: short stacking energy: -255.591 Base-Backbone interact. energy: -0.499 local terms energy: -255.887409 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -67.866 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -851.982568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.982568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.382568 (E_RNA) where: Base-Base interactions energy: -507.171 where: short stacking energy: -220.257 Base-Backbone interact. energy: -0.864 local terms energy: -241.348160 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -817.411145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.411145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.011145 (E_RNA) where: Base-Base interactions energy: -461.490 where: short stacking energy: -216.865 Base-Backbone interact. energy: -0.248 local terms energy: -224.273126 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -45.495 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: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -790.906155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.906155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.706155 (E_RNA) where: Base-Base interactions energy: -443.670 where: short stacking energy: -188.816 Base-Backbone interact. energy: 0.481 local terms energy: -214.516972 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -47.753 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: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -644.681662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.681662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.881662 (E_RNA) where: Base-Base interactions energy: -351.151 where: short stacking energy: -150.419 Base-Backbone interact. energy: -1.238 local terms energy: -191.493322 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -20.919 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -478.001815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.001815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.801815 (E_RNA) where: Base-Base interactions energy: -275.540 where: short stacking energy: -136.937 Base-Backbone interact. energy: -1.865 local terms energy: -175.397025 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -19.776 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: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -573.306613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.306613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.106613 (E_RNA) where: Base-Base interactions energy: -317.550 where: short stacking energy: -153.591 Base-Backbone interact. energy: -0.439 local terms energy: -176.117809 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -23.780 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: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -470.757062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.757062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.557062 (E_RNA) where: Base-Base interactions energy: -252.051 where: short stacking energy: -122.308 Base-Backbone interact. energy: -0.798 local terms energy: -174.707484 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -242.522031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.522031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.522031 (E_RNA) where: Base-Base interactions energy: -107.416 where: short stacking energy: -58.295 Base-Backbone interact. energy: -3.156 local terms energy: -122.949804 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: 6.670 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -918.809203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.809203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.409203 (E_RNA) where: Base-Base interactions energy: -547.464 where: short stacking energy: -262.216 Base-Backbone interact. energy: -1.094 local terms energy: -265.850813 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -56.311 flat angles C4'-P-C4' energy: -61.272 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -71.343 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: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -877.858965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.858965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.058965 (E_RNA) where: Base-Base interactions energy: -511.981 where: short stacking energy: -211.280 Base-Backbone interact. energy: -1.195 local terms energy: -245.883247 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -54.903 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -868.952061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.952061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.952061 (E_RNA) where: Base-Base interactions energy: -499.287 where: short stacking energy: -220.193 Base-Backbone interact. energy: -0.680 local terms energy: -260.984930 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -61.074 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -56.458 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: 18 Temperature: 1.050000 Total energy: -833.551307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.551307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.551307 (E_RNA) where: Base-Base interactions energy: -487.482 where: short stacking energy: -201.542 Base-Backbone interact. energy: 1.866 local terms energy: -212.935239 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -47.468 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: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -787.655679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.655679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.655679 (E_RNA) where: Base-Base interactions energy: -441.369 where: short stacking energy: -191.972 Base-Backbone interact. energy: -0.775 local terms energy: -219.511751 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -46.041 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: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -669.388101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.388101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588101 (E_RNA) where: Base-Base interactions energy: -383.167 where: short stacking energy: -159.293 Base-Backbone interact. energy: 0.622 local terms energy: -186.042933 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -578.664037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.664037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.064037 (E_RNA) where: Base-Base interactions energy: -305.948 where: short stacking energy: -150.098 Base-Backbone interact. energy: -0.791 local terms energy: -196.324807 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -42.785 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -481.628407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.628407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.628407 (E_RNA) where: Base-Base interactions energy: -284.279 where: short stacking energy: -125.514 Base-Backbone interact. energy: -0.788 local terms energy: -169.561748 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -15.828 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: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -461.633595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.633595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.833595 (E_RNA) where: Base-Base interactions energy: -242.616 where: short stacking energy: -109.320 Base-Backbone interact. energy: -0.939 local terms energy: -162.278059 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -16.204 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: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -274.797463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.797463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.197463 (E_RNA) where: Base-Base interactions energy: -99.248 where: short stacking energy: -62.821 Base-Backbone interact. energy: -0.113 local terms energy: -153.836616 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -1.714 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -930.620174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.620174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.020174 (E_RNA) where: Base-Base interactions energy: -565.189 where: short stacking energy: -266.837 Base-Backbone interact. energy: 0.673 local terms energy: -263.503977 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -70.112 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: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -883.130070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.130070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.130070 (E_RNA) where: Base-Base interactions energy: -517.520 where: short stacking energy: -218.837 Base-Backbone interact. energy: -0.976 local terms energy: -247.634076 where: bonds (distance) C4'-P energy: -57.700 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -857.709707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.709707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.509707 (E_RNA) where: Base-Base interactions energy: -497.062 where: short stacking energy: -200.945 Base-Backbone interact. energy: 2.353 local terms energy: -256.801462 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -56.123 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -837.308618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.308618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.308618 (E_RNA) where: Base-Base interactions energy: -478.825 where: short stacking energy: -209.494 Base-Backbone interact. energy: -0.672 local terms energy: -222.811686 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -47.307 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: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -791.652534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.652534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.652534 (E_RNA) where: Base-Base interactions energy: -454.446 where: short stacking energy: -199.533 Base-Backbone interact. energy: -0.791 local terms energy: -210.416290 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -44.229 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: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -699.163501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.163501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.163501 (E_RNA) where: Base-Base interactions energy: -392.699 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.868 local terms energy: -197.596383 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -35.578 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: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -602.136888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.136888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.936888 (E_RNA) where: Base-Base interactions energy: -315.921 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.605 local terms energy: -206.410218 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -35.772 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: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -520.959446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.959446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.759446 (E_RNA) where: Base-Base interactions energy: -293.529 where: short stacking energy: -141.131 Base-Backbone interact. energy: -0.601 local terms energy: -183.629864 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -445.499899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.499899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.299899 (E_RNA) where: Base-Base interactions energy: -264.562 where: short stacking energy: -124.958 Base-Backbone interact. energy: 0.126 local terms energy: -155.863659 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -9.402 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: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -339.234725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.234725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.034725 (E_RNA) where: Base-Base interactions energy: -165.951 where: short stacking energy: -86.561 Base-Backbone interact. energy: -0.142 local terms energy: -138.941014 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -9.075 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: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -963.063417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.063417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.863417 (E_RNA) where: Base-Base interactions energy: -579.957 where: short stacking energy: -276.478 Base-Backbone interact. energy: 1.376 local terms energy: -278.282425 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -56.665 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -80.833 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: 20 Temperature: 0.950000 Total energy: -892.678514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.678514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.078514 (E_RNA) where: Base-Base interactions energy: -514.253 where: short stacking energy: -239.207 Base-Backbone interact. energy: -0.429 local terms energy: -257.395801 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -68.133 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -852.291144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.291144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.291144 (E_RNA) where: Base-Base interactions energy: -508.811 where: short stacking energy: -215.282 Base-Backbone interact. energy: -0.335 local terms energy: -235.145615 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -52.329 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: 20 Temperature: 1.050000 Total energy: -832.364672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.364672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.164672 (E_RNA) where: Base-Base interactions energy: -474.063 where: short stacking energy: -207.740 Base-Backbone interact. energy: -1.146 local terms energy: -223.955268 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -44.014 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: 20 Temperature: 1.100000 Total energy: -808.263624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.263624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.263624 (E_RNA) where: Base-Base interactions energy: -460.656 where: short stacking energy: -199.440 Base-Backbone interact. energy: -0.739 local terms energy: -220.868535 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -53.915 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: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -731.203792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.203792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.003792 (E_RNA) where: Base-Base interactions energy: -424.015 where: short stacking energy: -163.470 Base-Backbone interact. energy: 1.961 local terms energy: -193.949842 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -588.870693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.870693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.070693 (E_RNA) where: Base-Base interactions energy: -306.068 where: short stacking energy: -143.732 Base-Backbone interact. energy: -0.238 local terms energy: -208.765343 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -522.001405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.001405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.001405 (E_RNA) where: Base-Base interactions energy: -287.368 where: short stacking energy: -123.266 Base-Backbone interact. energy: -1.075 local terms energy: -179.558422 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -456.265441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.265441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.865441 (E_RNA) where: Base-Base interactions energy: -244.970 where: short stacking energy: -107.977 Base-Backbone interact. energy: 1.884 local terms energy: -171.780279 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -417.455085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.455085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.855085 (E_RNA) where: Base-Base interactions energy: -193.331 where: short stacking energy: -108.075 Base-Backbone interact. energy: 0.746 local terms energy: -185.270615 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -58.586 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -10.389 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: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -958.743684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.743684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.543684 (E_RNA) where: Base-Base interactions energy: -556.874 where: short stacking energy: -271.710 Base-Backbone interact. energy: -1.205 local terms energy: -294.464893 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -60.738 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -81.348 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: 21 Temperature: 0.950000 Total energy: -865.924871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.924871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.524871 (E_RNA) where: Base-Base interactions energy: -494.634 where: short stacking energy: -203.105 Base-Backbone interact. energy: -1.494 local terms energy: -247.396658 where: bonds (distance) C4'-P energy: -59.559 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: -122.400 (S_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: 21 Temperature: 1.000000 Total energy: -843.238344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.238344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.638344 (E_RNA) where: Base-Base interactions energy: -494.201 where: short stacking energy: -201.145 Base-Backbone interact. energy: 0.376 local terms energy: -237.814001 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -44.466 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: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -845.284595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.284595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.484595 (E_RNA) where: Base-Base interactions energy: -484.945 where: short stacking energy: -213.723 Base-Backbone interact. energy: 1.499 local terms energy: -225.038536 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -48.964 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: 21 Temperature: 1.100000 Total energy: -784.304744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.304744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.704744 (E_RNA) where: Base-Base interactions energy: -433.890 where: short stacking energy: -191.187 Base-Backbone interact. energy: -1.037 local terms energy: -219.777701 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -46.323 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: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -763.036212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.036212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.036212 (E_RNA) where: Base-Base interactions energy: -430.626 where: short stacking energy: -173.138 Base-Backbone interact. energy: -2.457 local terms energy: -203.953122 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -34.905 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: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -611.926520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.926520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.526520 (E_RNA) where: Base-Base interactions energy: -327.543 where: short stacking energy: -166.070 Base-Backbone interact. energy: 0.605 local terms energy: -207.588483 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -490.459323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.459323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.259323 (E_RNA) where: Base-Base interactions energy: -266.018 where: short stacking energy: -125.040 Base-Backbone interact. energy: 2.413 local terms energy: -183.653667 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -488.231135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.231135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.831135 (E_RNA) where: Base-Base interactions energy: -274.410 where: short stacking energy: -130.884 Base-Backbone interact. energy: 0.927 local terms energy: -173.348008 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -406.284591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.284591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.084591 (E_RNA) where: Base-Base interactions energy: -208.362 where: short stacking energy: -102.494 Base-Backbone interact. energy: -0.605 local terms energy: -154.118274 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -14.676 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -941.284100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.284100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.284100 (E_RNA) where: Base-Base interactions energy: -559.594 where: short stacking energy: -258.204 Base-Backbone interact. energy: -2.069 local terms energy: -271.621846 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -57.287 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -76.472 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: 22 Temperature: 0.950000 Total energy: -886.877334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.877334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.877334 (E_RNA) where: Base-Base interactions energy: -516.563 where: short stacking energy: -228.254 Base-Backbone interact. energy: -1.031 local terms energy: -252.283560 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -55.198 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -57.777 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -866.964516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.964516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.164516 (E_RNA) where: Base-Base interactions energy: -530.563 where: short stacking energy: -213.636 Base-Backbone interact. energy: -1.927 local terms energy: -224.674627 where: bonds (distance) C4'-P energy: -54.778 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -37.025 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: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -847.565098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.565098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.365098 (E_RNA) where: Base-Base interactions energy: -482.190 where: short stacking energy: -191.895 Base-Backbone interact. energy: 3.858 local terms energy: -236.032814 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -46.591 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: 22 Temperature: 1.100000 Total energy: -823.275100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.275100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.675100 (E_RNA) where: Base-Base interactions energy: -461.294 where: short stacking energy: -194.054 Base-Backbone interact. energy: -1.590 local terms energy: -230.791777 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -43.267 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: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -710.253086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.253086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.653086 (E_RNA) where: Base-Base interactions energy: -385.371 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.762 local terms energy: -203.520359 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: -120.600 (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: 22 Temperature: 1.200000 Total energy: -608.952969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.952969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.552969 (E_RNA) where: Base-Base interactions energy: -325.889 where: short stacking energy: -142.897 Base-Backbone interact. energy: -0.744 local terms energy: -204.920194 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -567.799936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.799936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.599936 (E_RNA) where: Base-Base interactions energy: -321.623 where: short stacking energy: -145.269 Base-Backbone interact. energy: 3.933 local terms energy: -170.910773 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -16.905 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: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -514.879170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.879170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.079170 (E_RNA) where: Base-Base interactions energy: -304.228 where: short stacking energy: -147.246 Base-Backbone interact. energy: -0.110 local terms energy: -163.741815 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -14.105 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: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -461.216348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.216348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.016348 (E_RNA) where: Base-Base interactions energy: -270.884 where: short stacking energy: -130.455 Base-Backbone interact. energy: -1.039 local terms energy: -146.092537 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -940.543809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.543809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.143809 (E_RNA) where: Base-Base interactions energy: -570.177 where: short stacking energy: -264.350 Base-Backbone interact. energy: -0.369 local terms energy: -265.597248 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -72.347 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: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -889.736731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.736731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.536731 (E_RNA) where: Base-Base interactions energy: -537.016 where: short stacking energy: -208.348 Base-Backbone interact. energy: -2.313 local terms energy: -244.207653 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -872.753935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.753935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.553935 (E_RNA) where: Base-Base interactions energy: -532.529 where: short stacking energy: -216.262 Base-Backbone interact. energy: -0.068 local terms energy: -224.957178 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -56.144 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: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -871.508373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.508373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.108373 (E_RNA) where: Base-Base interactions energy: -516.343 where: short stacking energy: -229.995 Base-Backbone interact. energy: 0.594 local terms energy: -233.359513 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -60.808 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -840.757096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.757096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.757096 (E_RNA) where: Base-Base interactions energy: -483.789 where: short stacking energy: -193.749 Base-Backbone interact. energy: 0.359 local terms energy: -222.326348 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -41.529 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: 23 Temperature: 1.150000 Total energy: -710.769319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.769319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.569319 (E_RNA) where: Base-Base interactions energy: -396.503 where: short stacking energy: -175.203 Base-Backbone interact. energy: 0.175 local terms energy: -199.241588 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -658.808586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.808586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408586 (E_RNA) where: Base-Base interactions energy: -379.030 where: short stacking energy: -170.302 Base-Backbone interact. energy: -2.935 local terms energy: -199.443487 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -28.472 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -624.501823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.501823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.701823 (E_RNA) where: Base-Base interactions energy: -361.706 where: short stacking energy: -137.712 Base-Backbone interact. energy: 6.173 local terms energy: -177.168904 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -486.760879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.760879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.760879 (E_RNA) where: Base-Base interactions energy: -288.159 where: short stacking energy: -134.478 Base-Backbone interact. energy: 5.006 local terms energy: -158.607791 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -19.177 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: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -470.896336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.896336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.696336 (E_RNA) where: Base-Base interactions energy: -250.695 where: short stacking energy: -125.847 Base-Backbone interact. energy: 0.560 local terms energy: -177.561021 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -946.187993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.187993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.187993 (E_RNA) where: Base-Base interactions energy: -551.882 where: short stacking energy: -261.399 Base-Backbone interact. energy: -0.162 local terms energy: -286.144373 where: bonds (distance) C4'-P energy: -60.945 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -60.936 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -74.631 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: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -882.071876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.071876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.071876 (E_RNA) where: Base-Base interactions energy: -523.820 where: short stacking energy: -206.659 Base-Backbone interact. energy: 0.414 local terms energy: -250.666258 where: bonds (distance) C4'-P energy: -55.180 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -48.875 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: 24 Temperature: 1.000000 Total energy: -892.646510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.646510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.646510 (E_RNA) where: Base-Base interactions energy: -519.952 where: short stacking energy: -229.516 Base-Backbone interact. energy: 3.634 local terms energy: -250.328775 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -60.353 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: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -846.964102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.964102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.764102 (E_RNA) where: Base-Base interactions energy: -502.531 where: short stacking energy: -210.332 Base-Backbone interact. energy: 0.452 local terms energy: -229.685173 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -837.836624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.836624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.036624 (E_RNA) where: Base-Base interactions energy: -469.799 where: short stacking energy: -189.968 Base-Backbone interact. energy: 0.775 local terms energy: -232.012118 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -43.883 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: 24 Temperature: 1.150000 Total energy: -748.070864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.070864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.070864 (E_RNA) where: Base-Base interactions energy: -416.339 where: short stacking energy: -172.515 Base-Backbone interact. energy: -0.105 local terms energy: -205.627605 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -37.061 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: 24 Temperature: 1.200000 Total energy: -666.928607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.928607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.728607 (E_RNA) where: Base-Base interactions energy: -388.445 where: short stacking energy: -162.300 Base-Backbone interact. energy: 14.518 local terms energy: -195.801082 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -25.441 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: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -596.445636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.445636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.245636 (E_RNA) where: Base-Base interactions energy: -318.387 where: short stacking energy: -151.861 Base-Backbone interact. energy: 0.691 local terms energy: -199.549652 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -24.040 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: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -500.504605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.504605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.504605 (E_RNA) where: Base-Base interactions energy: -262.075 where: short stacking energy: -122.632 Base-Backbone interact. energy: -1.191 local terms energy: -192.238646 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -17.963 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: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -513.908271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.908271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.508271 (E_RNA) where: Base-Base interactions energy: -289.291 where: short stacking energy: -119.841 Base-Backbone interact. energy: -0.298 local terms energy: -164.919955 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -949.065405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.065405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.665405 (E_RNA) where: Base-Base interactions energy: -568.251 where: short stacking energy: -266.937 Base-Backbone interact. energy: 0.446 local terms energy: -276.860213 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -44.871 tors. eta vs tors. theta energy: -76.413 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: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -901.465131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.465131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.465131 (E_RNA) where: Base-Base interactions energy: -527.786 where: short stacking energy: -234.341 Base-Backbone interact. energy: -0.217 local terms energy: -247.462274 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -67.522 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: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -864.768501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.768501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.568501 (E_RNA) where: Base-Base interactions energy: -505.071 where: short stacking energy: -197.560 Base-Backbone interact. energy: -1.539 local terms energy: -251.958902 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -56.019 flat angles P-C4'-P energy: -44.040 tors. eta vs tors. theta energy: -52.756 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: 25 Temperature: 1.050000 Total energy: -866.466180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.466180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.666180 (E_RNA) where: Base-Base interactions energy: -495.485 where: short stacking energy: -218.735 Base-Backbone interact. energy: -1.142 local terms energy: -233.038955 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -53.457 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -49.787 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: 25 Temperature: 1.100000 Total energy: -838.800508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.800508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.200508 (E_RNA) where: Base-Base interactions energy: -490.254 where: short stacking energy: -209.673 Base-Backbone interact. energy: -1.505 local terms energy: -226.441482 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: -120.600 (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: 25 Temperature: 1.150000 Total energy: -742.527869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.527869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.527869 (E_RNA) where: Base-Base interactions energy: -417.242 where: short stacking energy: -182.942 Base-Backbone interact. energy: 3.254 local terms energy: -211.540710 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: -117.000 (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: 25 Temperature: 1.200000 Total energy: -684.640555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.640555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.240555 (E_RNA) where: Base-Base interactions energy: -398.993 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.520 local terms energy: -180.727617 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -26.158 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: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -581.567202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.567202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.367202 (E_RNA) where: Base-Base interactions energy: -311.535 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.312 local terms energy: -190.520446 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -55.796 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -25.142 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: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -559.234713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.234713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.634713 (E_RNA) where: Base-Base interactions energy: -330.363 where: short stacking energy: -145.127 Base-Backbone interact. energy: -2.963 local terms energy: -186.309491 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -25.367 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: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -544.380311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.380311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.180311 (E_RNA) where: Base-Base interactions energy: -306.564 where: short stacking energy: -137.715 Base-Backbone interact. energy: 0.512 local terms energy: -159.128554 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -22.417 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: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -940.252277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.252277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.252277 (E_RNA) where: Base-Base interactions energy: -586.294 where: short stacking energy: -269.550 Base-Backbone interact. energy: -0.647 local terms energy: -245.311449 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -72.694 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: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -898.921750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.921750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.521750 (E_RNA) where: Base-Base interactions energy: -529.520 where: short stacking energy: -240.192 Base-Backbone interact. energy: -0.797 local terms energy: -246.204595 where: bonds (distance) C4'-P energy: -52.330 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -58.859 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: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -890.512745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.512745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.712745 (E_RNA) where: Base-Base interactions energy: -520.328 where: short stacking energy: -239.244 Base-Backbone interact. energy: -0.299 local terms energy: -233.085336 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -54.239 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -56.855 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: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -841.545985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.545985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.745985 (E_RNA) where: Base-Base interactions energy: -507.077 where: short stacking energy: -202.888 Base-Backbone interact. energy: 0.302 local terms energy: -233.971785 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -817.836533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.836533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.636533 (E_RNA) where: Base-Base interactions energy: -467.608 where: short stacking energy: -196.410 Base-Backbone interact. energy: -0.601 local terms energy: -225.427931 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -42.207 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: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -748.177308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.177308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.777308 (E_RNA) where: Base-Base interactions energy: -415.729 where: short stacking energy: -177.001 Base-Backbone interact. energy: 0.229 local terms energy: -210.277274 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -56.426 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -726.737542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.737542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.737542 (E_RNA) where: Base-Base interactions energy: -434.957 where: short stacking energy: -161.824 Base-Backbone interact. energy: 3.073 local terms energy: -177.853425 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: -117.000 (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: 26 Temperature: 1.250000 Total energy: -618.652733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.652733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.452733 (E_RNA) where: Base-Base interactions energy: -348.131 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.902 local terms energy: -190.420404 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -22.196 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: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -472.550500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.550500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.150500 (E_RNA) where: Base-Base interactions energy: -263.203 where: short stacking energy: -125.725 Base-Backbone interact. energy: -0.689 local terms energy: -167.258411 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -541.864809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.864809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.064809 (E_RNA) where: Base-Base interactions energy: -267.025 where: short stacking energy: -109.101 Base-Backbone interact. energy: 0.725 local terms energy: -183.764557 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -12.758 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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -942.212201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.212201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.212201 (E_RNA) where: Base-Base interactions energy: -554.908 where: short stacking energy: -252.590 Base-Backbone interact. energy: -0.384 local terms energy: -278.920004 where: bonds (distance) C4'-P energy: -56.492 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -71.868 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: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -917.447268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.447268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.447268 (E_RNA) where: Base-Base interactions energy: -544.768 where: short stacking energy: -256.019 Base-Backbone interact. energy: -0.573 local terms energy: -246.105625 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -58.623 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: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -901.769959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.769959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.769959 (E_RNA) where: Base-Base interactions energy: -517.577 where: short stacking energy: -225.064 Base-Backbone interact. energy: -0.790 local terms energy: -248.403580 where: bonds (distance) C4'-P energy: -55.684 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -53.313 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: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -838.786228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.786228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.586228 (E_RNA) where: Base-Base interactions energy: -499.450 where: short stacking energy: -194.734 Base-Backbone interact. energy: 7.756 local terms energy: -240.891574 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -45.945 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: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -816.815634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.815634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.815634 (E_RNA) where: Base-Base interactions energy: -462.849 where: short stacking energy: -187.371 Base-Backbone interact. energy: -0.631 local terms energy: -227.335934 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -42.961 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: 27 Temperature: 1.150000 Total energy: -752.043864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.043864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.843864 (E_RNA) where: Base-Base interactions energy: -432.681 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.674 local terms energy: -194.488742 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -26.549 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: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -723.141636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.141636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.541636 (E_RNA) where: Base-Base interactions energy: -401.296 where: short stacking energy: -170.068 Base-Backbone interact. energy: -1.497 local terms energy: -190.748814 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -33.073 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: 27 Temperature: 1.250000 Total energy: -609.622623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.622623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.022623 (E_RNA) where: Base-Base interactions energy: -328.167 where: short stacking energy: -149.989 Base-Backbone interact. energy: -0.212 local terms energy: -205.643675 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -29.950 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: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -534.807513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.807513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.607513 (E_RNA) where: Base-Base interactions energy: -292.096 where: short stacking energy: -130.580 Base-Backbone interact. energy: -1.500 local terms energy: -198.011369 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -511.982761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.982761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.382761 (E_RNA) where: Base-Base interactions energy: -255.334 where: short stacking energy: -101.668 Base-Backbone interact. energy: -2.284 local terms energy: -169.764347 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -9.582 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: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -929.744320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.744320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.544320 (E_RNA) where: Base-Base interactions energy: -551.404 where: short stacking energy: -261.652 Base-Backbone interact. energy: 0.220 local terms energy: -272.360422 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -56.576 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -73.541 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: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -928.783224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.783224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.783224 (E_RNA) where: Base-Base interactions energy: -543.650 where: short stacking energy: -237.654 Base-Backbone interact. energy: -0.539 local terms energy: -258.594255 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -59.121 flat angles C4'-P-C4' energy: -57.539 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -58.655 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: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -909.015354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.015354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.215354 (E_RNA) where: Base-Base interactions energy: -522.085 where: short stacking energy: -234.984 Base-Backbone interact. energy: -3.093 local terms energy: -247.037451 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -57.215 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: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -852.283216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.283216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.883216 (E_RNA) where: Base-Base interactions energy: -487.137 where: short stacking energy: -180.294 Base-Backbone interact. energy: -2.003 local terms energy: -249.743724 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -792.988119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.988119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.588119 (E_RNA) where: Base-Base interactions energy: -452.489 where: short stacking energy: -184.517 Base-Backbone interact. energy: -1.093 local terms energy: -217.006408 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -805.295216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.295216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.295216 (E_RNA) where: Base-Base interactions energy: -466.134 where: short stacking energy: -210.701 Base-Backbone interact. energy: -1.307 local terms energy: -211.853586 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -49.658 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: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -749.155662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.155662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.955662 (E_RNA) where: Base-Base interactions energy: -418.380 where: short stacking energy: -180.276 Base-Backbone interact. energy: -1.211 local terms energy: -205.364240 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -35.031 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: 28 Temperature: 1.250000 Total energy: -621.555948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.555948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.155948 (E_RNA) where: Base-Base interactions energy: -346.159 where: short stacking energy: -142.196 Base-Backbone interact. energy: -2.750 local terms energy: -195.246804 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -25.311 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: 28 Temperature: 1.300000 Total energy: -558.103005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.103005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.503005 (E_RNA) where: Base-Base interactions energy: -281.738 where: short stacking energy: -127.659 Base-Backbone interact. energy: -1.346 local terms energy: -172.419306 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -16.500 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -503.199139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.199139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.799139 (E_RNA) where: Base-Base interactions energy: -287.492 where: short stacking energy: -137.997 Base-Backbone interact. energy: -0.888 local terms energy: -173.419357 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -949.027968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.027968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.027968 (E_RNA) where: Base-Base interactions energy: -571.069 where: short stacking energy: -265.373 Base-Backbone interact. energy: 0.044 local terms energy: -270.003421 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -70.984 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: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -919.808457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.808457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.808457 (E_RNA) where: Base-Base interactions energy: -533.854 where: short stacking energy: -236.741 Base-Backbone interact. energy: -0.412 local terms energy: -259.542256 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -59.677 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: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -910.910063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.910063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.110063 (E_RNA) where: Base-Base interactions energy: -538.455 where: short stacking energy: -242.126 Base-Backbone interact. energy: -1.458 local terms energy: -234.197805 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -56.300 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: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -809.902416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.902416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.302416 (E_RNA) where: Base-Base interactions energy: -481.865 where: short stacking energy: -196.556 Base-Backbone interact. energy: 3.673 local terms energy: -202.110410 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -35.397 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: 29 Temperature: 1.100000 Total energy: -826.296280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.296280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.296280 (E_RNA) where: Base-Base interactions energy: -498.877 where: short stacking energy: -192.067 Base-Backbone interact. energy: 1.617 local terms energy: -221.036233 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -48.758 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: 29 Temperature: 1.150000 Total energy: -803.165948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.165948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.365948 (E_RNA) where: Base-Base interactions energy: -447.028 where: short stacking energy: -189.190 Base-Backbone interact. energy: 1.443 local terms energy: -229.781201 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -54.862 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -50.621 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: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -746.329499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.329499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.329499 (E_RNA) where: Base-Base interactions energy: -425.568 where: short stacking energy: -182.718 Base-Backbone interact. energy: 1.159 local terms energy: -195.920160 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -31.088 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: 29 Temperature: 1.250000 Total energy: -587.776865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.776865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.776865 (E_RNA) where: Base-Base interactions energy: -322.559 where: short stacking energy: -140.597 Base-Backbone interact. energy: 4.108 local terms energy: -170.326207 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -600.678005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.678005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.478005 (E_RNA) where: Base-Base interactions energy: -335.577 where: short stacking energy: -136.595 Base-Backbone interact. energy: -0.767 local terms energy: -185.133746 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -25.330 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: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -496.335590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.335590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.335590 (E_RNA) where: Base-Base interactions energy: -248.484 where: short stacking energy: -117.789 Base-Backbone interact. energy: -0.197 local terms energy: -175.654515 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -13.487 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: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -953.700972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.700972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.700972 (E_RNA) where: Base-Base interactions energy: -572.044 where: short stacking energy: -264.175 Base-Backbone interact. energy: -1.014 local terms energy: -272.643312 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -74.327 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: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -907.812536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.812536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.412536 (E_RNA) where: Base-Base interactions energy: -521.866 where: short stacking energy: -240.439 Base-Backbone interact. energy: -4.670 local terms energy: -258.876266 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -65.352 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -889.646931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.646931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.646931 (E_RNA) where: Base-Base interactions energy: -522.196 where: short stacking energy: -222.895 Base-Backbone interact. energy: 1.106 local terms energy: -233.557197 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -55.401 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: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -838.036855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.036855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.236855 (E_RNA) where: Base-Base interactions energy: -492.462 where: short stacking energy: -194.233 Base-Backbone interact. energy: -1.853 local terms energy: -215.921890 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -61.229 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -35.125 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: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -797.962501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.962501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.962501 (E_RNA) where: Base-Base interactions energy: -444.506 where: short stacking energy: -187.213 Base-Backbone interact. energy: -0.769 local terms energy: -226.687045 where: bonds (distance) C4'-P energy: -54.943 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -47.490 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: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -772.642890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.642890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.642890 (E_RNA) where: Base-Base interactions energy: -453.269 where: short stacking energy: -177.154 Base-Backbone interact. energy: -0.428 local terms energy: -219.945760 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -744.602849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.602849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.802849 (E_RNA) where: Base-Base interactions energy: -416.959 where: short stacking energy: -184.636 Base-Backbone interact. energy: -3.228 local terms energy: -196.615531 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -36.956 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: -638.380722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.380722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.180722 (E_RNA) where: Base-Base interactions energy: -347.998 where: short stacking energy: -146.383 Base-Backbone interact. energy: -0.077 local terms energy: -184.105450 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -23.581 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: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -554.304451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.304451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.904451 (E_RNA) where: Base-Base interactions energy: -289.698 where: short stacking energy: -149.457 Base-Backbone interact. energy: 0.111 local terms energy: -187.316767 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -16.152 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: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -570.244992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.244992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.844992 (E_RNA) where: Base-Base interactions energy: -309.160 where: short stacking energy: -143.168 Base-Backbone interact. energy: -0.202 local terms energy: -183.483146 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -22.737 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: 31 Temperature: 0.900000 Total energy: -940.543987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.543987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.343987 (E_RNA) where: Base-Base interactions energy: -555.384 where: short stacking energy: -233.264 Base-Backbone interact. energy: -2.175 local terms energy: -276.784708 where: bonds (distance) C4'-P energy: -54.544 bonds (distance) P-C4' energy: -66.385 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -68.606 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: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -920.427659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.427659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.227659 (E_RNA) where: Base-Base interactions energy: -534.820 where: short stacking energy: -229.537 Base-Backbone interact. energy: 0.690 local terms energy: -253.097595 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -51.041 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: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -897.252736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.252736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.252736 (E_RNA) where: Base-Base interactions energy: -541.194 where: short stacking energy: -233.733 Base-Backbone interact. energy: -1.202 local terms energy: -228.857237 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -59.031 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: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -846.951699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.951699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.551699 (E_RNA) where: Base-Base interactions energy: -525.633 where: short stacking energy: -190.678 Base-Backbone interact. energy: 0.329 local terms energy: -199.247039 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -52.302 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -817.004708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.004708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.204708 (E_RNA) where: Base-Base interactions energy: -487.546 where: short stacking energy: -208.499 Base-Backbone interact. energy: -1.246 local terms energy: -209.412977 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -54.336 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -772.382397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.382397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.582397 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -167.484 Base-Backbone interact. energy: 1.918 local terms energy: -227.549150 where: bonds (distance) C4'-P energy: -53.394 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -41.062 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: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -765.296638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.296638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.696638 (E_RNA) where: Base-Base interactions energy: -463.283 where: short stacking energy: -191.490 Base-Backbone interact. energy: 0.240 local terms energy: -199.653293 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -38.998 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: 31 Temperature: 1.250000 Total energy: -667.475647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.475647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.075647 (E_RNA) where: Base-Base interactions energy: -376.065 where: short stacking energy: -151.140 Base-Backbone interact. energy: -0.804 local terms energy: -186.206014 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -581.596572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.596572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.996572 (E_RNA) where: Base-Base interactions energy: -321.865 where: short stacking energy: -140.806 Base-Backbone interact. energy: -0.459 local terms energy: -174.672988 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -23.323 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: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -619.123109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.123109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.123109 (E_RNA) where: Base-Base interactions energy: -335.637 where: short stacking energy: -142.143 Base-Backbone interact. energy: -1.786 local terms energy: -182.699808 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -24.894 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: 32 Temperature: 0.900000 Total energy: -958.858867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.858867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.658867 (E_RNA) where: Base-Base interactions energy: -573.390 where: short stacking energy: -280.186 Base-Backbone interact. energy: -0.999 local terms energy: -278.270025 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -55.990 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -79.207 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: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -896.245122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.245122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.445122 (E_RNA) where: Base-Base interactions energy: -511.934 where: short stacking energy: -220.551 Base-Backbone interact. energy: -1.559 local terms energy: -245.951841 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -55.932 flat angles C4'-P-C4' energy: -58.594 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -54.872 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: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -891.919582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.919582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.719582 (E_RNA) where: Base-Base interactions energy: -515.174 where: short stacking energy: -224.400 Base-Backbone interact. energy: -0.933 local terms energy: -251.612734 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -60.132 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -57.740 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: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -866.723795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.723795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.723795 (E_RNA) where: Base-Base interactions energy: -532.226 where: short stacking energy: -209.284 Base-Backbone interact. energy: 0.759 local terms energy: -209.257276 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -44.937 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: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -815.264475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.264475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.264475 (E_RNA) where: Base-Base interactions energy: -472.261 where: short stacking energy: -187.331 Base-Backbone interact. energy: -0.525 local terms energy: -216.478513 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -43.276 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: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -762.828279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.828279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.028279 (E_RNA) where: Base-Base interactions energy: -420.127 where: short stacking energy: -180.838 Base-Backbone interact. energy: 1.503 local terms energy: -216.404761 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -36.707 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: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -767.907293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.907293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.307293 (E_RNA) where: Base-Base interactions energy: -441.085 where: short stacking energy: -181.814 Base-Backbone interact. energy: 2.490 local terms energy: -226.712452 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -54.990 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -39.429 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: 32 Temperature: 1.250000 Total energy: -664.901415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.901415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.501415 (E_RNA) where: Base-Base interactions energy: -365.360 where: short stacking energy: -154.450 Base-Backbone interact. energy: 0.617 local terms energy: -195.758931 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -596.467136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.467136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.467136 (E_RNA) where: Base-Base interactions energy: -316.968 where: short stacking energy: -139.001 Base-Backbone interact. energy: -0.289 local terms energy: -189.209589 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -20.736 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: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -637.287994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.287994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.687994 (E_RNA) where: Base-Base interactions energy: -355.560 where: short stacking energy: -150.005 Base-Backbone interact. energy: -2.294 local terms energy: -176.834032 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -28.265 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: 33 Temperature: 0.900000 Total energy: -955.818002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.818002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.818002 (E_RNA) where: Base-Base interactions energy: -578.485 where: short stacking energy: -254.245 Base-Backbone interact. energy: -1.154 local terms energy: -268.179327 where: bonds (distance) C4'-P energy: -57.085 bonds (distance) P-C4' energy: -60.380 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -66.098 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -930.054153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.054153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.254153 (E_RNA) where: Base-Base interactions energy: -547.513 where: short stacking energy: -252.816 Base-Backbone interact. energy: 0.075 local terms energy: -254.816549 where: bonds (distance) C4'-P energy: -56.227 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -60.339 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: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -906.500569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.500569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.700569 (E_RNA) where: Base-Base interactions energy: -527.387 where: short stacking energy: -218.040 Base-Backbone interact. energy: -1.877 local terms energy: -240.436910 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -58.279 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -54.039 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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -867.379492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.379492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.979492 (E_RNA) where: Base-Base interactions energy: -509.814 where: short stacking energy: -222.957 Base-Backbone interact. energy: -2.149 local terms energy: -233.016761 where: bonds (distance) C4'-P energy: -53.154 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: -122.400 (S_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: 33 Temperature: 1.100000 Total energy: -827.389009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.389009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.189009 (E_RNA) where: Base-Base interactions energy: -474.814 where: short stacking energy: -207.453 Base-Backbone interact. energy: 0.664 local terms energy: -229.038424 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -43.166 tors. eta vs tors. theta energy: -58.164 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: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -792.080383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.080383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.280383 (E_RNA) where: Base-Base interactions energy: -439.178 where: short stacking energy: -195.726 Base-Backbone interact. energy: 0.717 local terms energy: -225.819768 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -53.313 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -36.260 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: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -760.426089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.426089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.626089 (E_RNA) where: Base-Base interactions energy: -445.138 where: short stacking energy: -180.636 Base-Backbone interact. energy: -0.356 local terms energy: -205.132336 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -45.234 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: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -642.196792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.196792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.996792 (E_RNA) where: Base-Base interactions energy: -348.486 where: short stacking energy: -147.055 Base-Backbone interact. energy: -1.479 local terms energy: -186.031028 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -30.384 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: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -617.313071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.313071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.113071 (E_RNA) where: Base-Base interactions energy: -343.701 where: short stacking energy: -152.180 Base-Backbone interact. energy: 0.938 local terms energy: -195.350138 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -26.589 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: 33 Temperature: 1.350000 Total energy: -638.417581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.417581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.017581 (E_RNA) where: Base-Base interactions energy: -356.811 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.739 local terms energy: -176.468061 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -27.334 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: 34 Temperature: 0.900000 Total energy: -983.493886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.493886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.293886 (E_RNA) where: Base-Base interactions energy: -597.947 where: short stacking energy: -274.165 Base-Backbone interact. energy: -0.500 local terms energy: -278.846191 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -58.861 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -81.435 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: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -938.435112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.435112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.435112 (E_RNA) where: Base-Base interactions energy: -548.104 where: short stacking energy: -264.098 Base-Backbone interact. energy: -1.071 local terms energy: -263.259410 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -63.274 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: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -912.291533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.291533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.491533 (E_RNA) where: Base-Base interactions energy: -540.148 where: short stacking energy: -239.873 Base-Backbone interact. energy: -0.605 local terms energy: -234.738637 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -61.441 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: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -849.272583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.272583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.272583 (E_RNA) where: Base-Base interactions energy: -503.029 where: short stacking energy: -198.805 Base-Backbone interact. energy: -1.090 local terms energy: -219.153831 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -57.744 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -44.859 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: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -855.978097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.978097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.178097 (E_RNA) where: Base-Base interactions energy: -480.335 where: short stacking energy: -219.062 Base-Backbone interact. energy: -1.031 local terms energy: -255.812198 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -61.827 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -802.475863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.475863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.675863 (E_RNA) where: Base-Base interactions energy: -460.844 where: short stacking energy: -192.705 Base-Backbone interact. energy: -2.634 local terms energy: -211.198171 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -47.358 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: 34 Temperature: 1.200000 Total energy: -640.544316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.544316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.544316 (E_RNA) where: Base-Base interactions energy: -342.744 where: short stacking energy: -133.797 Base-Backbone interact. energy: -1.722 local terms energy: -188.077631 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -19.826 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: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -726.599037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.599037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.199037 (E_RNA) where: Base-Base interactions energy: -419.099 where: short stacking energy: -170.645 Base-Backbone interact. energy: 3.342 local terms energy: -206.442671 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -31.735 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: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -661.499882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.499882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.499882 (E_RNA) where: Base-Base interactions energy: -353.498 where: short stacking energy: -159.555 Base-Backbone interact. energy: 1.370 local terms energy: -201.372320 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -32.010 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: 34 Temperature: 1.350000 Total energy: -593.177580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.177580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.977580 (E_RNA) where: Base-Base interactions energy: -316.386 where: short stacking energy: -136.657 Base-Backbone interact. energy: -0.068 local terms energy: -197.523374 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -28.357 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: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -991.023775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.023775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.623775 (E_RNA) where: Base-Base interactions energy: -596.156 where: short stacking energy: -280.227 Base-Backbone interact. energy: -0.904 local terms energy: -289.563571 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -60.336 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -80.474 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: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -920.917510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.917510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.517510 (E_RNA) where: Base-Base interactions energy: -544.061 where: short stacking energy: -237.681 Base-Backbone interact. energy: -1.924 local terms energy: -243.532088 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -61.000 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: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -890.761790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.761790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.161790 (E_RNA) where: Base-Base interactions energy: -508.769 where: short stacking energy: -215.387 Base-Backbone interact. energy: -0.971 local terms energy: -251.422043 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -61.151 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -58.689 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: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -875.876051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.876051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.276051 (E_RNA) where: Base-Base interactions energy: -514.986 where: short stacking energy: -201.103 Base-Backbone interact. energy: 2.320 local terms energy: -242.609851 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -828.569321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.569321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.169321 (E_RNA) where: Base-Base interactions energy: -485.393 where: short stacking energy: -200.218 Base-Backbone interact. energy: -2.011 local terms energy: -218.765650 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -792.483021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.483021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.883021 (E_RNA) where: Base-Base interactions energy: -435.399 where: short stacking energy: -180.675 Base-Backbone interact. energy: 3.752 local terms energy: -231.235642 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -44.160 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: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -638.530801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.530801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.130801 (E_RNA) where: Base-Base interactions energy: -354.684 where: short stacking energy: -152.123 Base-Backbone interact. energy: 0.072 local terms energy: -188.518307 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -702.598699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.598699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.198699 (E_RNA) where: Base-Base interactions energy: -388.478 where: short stacking energy: -175.187 Base-Backbone interact. energy: 0.787 local terms energy: -210.508382 where: bonds (distance) C4'-P energy: -54.034 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -702.747161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.747161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.147161 (E_RNA) where: Base-Base interactions energy: -405.420 where: short stacking energy: -166.457 Base-Backbone interact. energy: -1.780 local terms energy: -201.947228 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -34.219 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: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -578.974235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.974235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.174235 (E_RNA) where: Base-Base interactions energy: -336.788 where: short stacking energy: -146.270 Base-Backbone interact. energy: -1.287 local terms energy: -158.098997 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -19.808 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: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -981.387202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.387202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.387202 (E_RNA) where: Base-Base interactions energy: -603.659 where: short stacking energy: -268.638 Base-Backbone interact. energy: -0.116 local terms energy: -269.612595 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -76.207 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: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -905.145880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.145880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.945880 (E_RNA) where: Base-Base interactions energy: -517.526 where: short stacking energy: -231.745 Base-Backbone interact. energy: -2.085 local terms energy: -252.335447 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -61.280 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -54.169 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: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -894.784277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.784277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.184277 (E_RNA) where: Base-Base interactions energy: -515.190 where: short stacking energy: -245.778 Base-Backbone interact. energy: -0.368 local terms energy: -258.626677 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -44.698 tors. eta vs tors. theta energy: -62.609 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -866.544795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.544795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.944795 (E_RNA) where: Base-Base interactions energy: -491.971 where: short stacking energy: -226.026 Base-Backbone interact. energy: -2.208 local terms energy: -242.766136 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -56.238 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: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -776.164416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.164416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.164416 (E_RNA) where: Base-Base interactions energy: -439.584 where: short stacking energy: -188.246 Base-Backbone interact. energy: -1.723 local terms energy: -208.856800 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -35.187 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: 36 Temperature: 1.150000 Total energy: -807.976729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.976729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.376729 (E_RNA) where: Base-Base interactions energy: -467.080 where: short stacking energy: -190.202 Base-Backbone interact. energy: -0.532 local terms energy: -210.764815 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -41.790 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: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -731.296931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.296931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.296931 (E_RNA) where: Base-Base interactions energy: -407.374 where: short stacking energy: -192.880 Base-Backbone interact. energy: -1.090 local terms energy: -205.833163 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: -117.000 (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: 36 Temperature: 1.250000 Total energy: -674.573277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.573277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.173277 (E_RNA) where: Base-Base interactions energy: -359.249 where: short stacking energy: -163.442 Base-Backbone interact. energy: 0.202 local terms energy: -211.126365 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -31.084 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: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -677.106042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.106042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.306042 (E_RNA) where: Base-Base interactions energy: -379.540 where: short stacking energy: -155.550 Base-Backbone interact. energy: 1.481 local terms energy: -198.247760 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -591.656898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.656898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.256898 (E_RNA) where: Base-Base interactions energy: -325.082 where: short stacking energy: -145.695 Base-Backbone interact. energy: -2.165 local terms energy: -187.009741 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -32.824 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: 37 Temperature: 0.900000 Total energy: -958.376995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.376995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.176995 (E_RNA) where: Base-Base interactions energy: -584.087 where: short stacking energy: -257.376 Base-Backbone interact. energy: 0.106 local terms energy: -268.195459 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -59.122 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -69.291 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: 37 Temperature: 0.950000 Total energy: -901.719501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.719501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.719501 (E_RNA) where: Base-Base interactions energy: -520.615 where: short stacking energy: -222.444 Base-Backbone interact. energy: -1.670 local terms energy: -253.434805 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -55.716 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: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -890.614606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.614606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.414606 (E_RNA) where: Base-Base interactions energy: -517.524 where: short stacking energy: -226.613 Base-Backbone interact. energy: -0.347 local terms energy: -239.543527 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -59.889 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: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -865.519503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.519503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.719503 (E_RNA) where: Base-Base interactions energy: -502.491 where: short stacking energy: -227.875 Base-Backbone interact. energy: 5.932 local terms energy: -232.160865 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -63.531 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: 37 Temperature: 1.100000 Total energy: -790.327739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.327739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.527739 (E_RNA) where: Base-Base interactions energy: -447.770 where: short stacking energy: -213.931 Base-Backbone interact. energy: -0.870 local terms energy: -213.887261 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -47.890 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: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -764.492810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.492810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.292810 (E_RNA) where: Base-Base interactions energy: -422.699 where: short stacking energy: -192.868 Base-Backbone interact. energy: -1.936 local terms energy: -224.657005 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -780.946936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.946936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.946936 (E_RNA) where: Base-Base interactions energy: -454.835 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.541 local terms energy: -208.570205 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: -117.000 (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: 37 Temperature: 1.250000 Total energy: -675.088870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.088870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.888870 (E_RNA) where: Base-Base interactions energy: -358.595 where: short stacking energy: -155.651 Base-Backbone interact. energy: 1.194 local terms energy: -211.487214 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -38.413 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: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -639.704686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.704686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.704686 (E_RNA) where: Base-Base interactions energy: -353.419 where: short stacking energy: -147.205 Base-Backbone interact. energy: 5.503 local terms energy: -183.789298 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -28.645 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: 37 Temperature: 1.350000 Total energy: -578.509159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.509159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.509159 (E_RNA) where: Base-Base interactions energy: -314.833 where: short stacking energy: -133.972 Base-Backbone interact. energy: 2.194 local terms energy: -193.869786 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -21.187 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: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -977.891110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.891110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.891110 (E_RNA) where: Base-Base interactions energy: -586.558 where: short stacking energy: -263.882 Base-Backbone interact. energy: -1.867 local terms energy: -281.465830 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -76.313 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: 38 Temperature: 0.950000 Total energy: -911.548550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.548550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.348550 (E_RNA) where: Base-Base interactions energy: -514.939 where: short stacking energy: -236.802 Base-Backbone interact. energy: -0.346 local terms energy: -272.063625 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -44.754 tors. eta vs tors. theta energy: -71.361 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: 38 Temperature: 1.000000 Total energy: -896.077816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.077816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.077816 (E_RNA) where: Base-Base interactions energy: -512.083 where: short stacking energy: -220.714 Base-Backbone interact. energy: 0.071 local terms energy: -249.065770 where: bonds (distance) C4'-P energy: -52.130 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -61.195 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: 38 Temperature: 1.050000 Total energy: -868.741942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.741942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.941942 (E_RNA) where: Base-Base interactions energy: -490.237 where: short stacking energy: -221.097 Base-Backbone interact. energy: -0.313 local terms energy: -241.391694 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -60.286 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: 38 Temperature: 1.100000 Total energy: -780.363621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.363621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.963621 (E_RNA) where: Base-Base interactions energy: -435.418 where: short stacking energy: -178.430 Base-Backbone interact. energy: 1.944 local terms energy: -224.489586 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -741.685023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.685023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.885023 (E_RNA) where: Base-Base interactions energy: -405.612 where: short stacking energy: -180.931 Base-Backbone interact. energy: -0.587 local terms energy: -216.686000 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -56.416 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: -118.800 (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: 38 Temperature: 1.200000 Total energy: -797.926763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.926763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.126763 (E_RNA) where: Base-Base interactions energy: -475.737 where: short stacking energy: -189.435 Base-Backbone interact. energy: 2.685 local terms energy: -206.075323 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -40.963 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: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -641.121032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.121032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.921032 (E_RNA) where: Base-Base interactions energy: -348.211 where: short stacking energy: -140.165 Base-Backbone interact. energy: 0.379 local terms energy: -187.089040 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -55.896 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -25.713 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: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -674.892382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.892382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.892382 (E_RNA) where: Base-Base interactions energy: -386.577 where: short stacking energy: -162.566 Base-Backbone interact. energy: 4.688 local terms energy: -185.003523 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -39.711 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: 38 Temperature: 1.350000 Total energy: -610.535954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.535954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.335954 (E_RNA) where: Base-Base interactions energy: -325.037 where: short stacking energy: -136.709 Base-Backbone interact. energy: -1.973 local terms energy: -177.326250 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -30.801 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: 39 Temperature: 0.900000 Total energy: -986.900162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.900162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.900162 (E_RNA) where: Base-Base interactions energy: -598.110 where: short stacking energy: -258.894 Base-Backbone interact. energy: -1.008 local terms energy: -279.782201 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -60.908 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -72.637 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: 39 Temperature: 0.950000 Total energy: -904.738036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.738036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.538036 (E_RNA) where: Base-Base interactions energy: -517.852 where: short stacking energy: -227.133 Base-Backbone interact. energy: -0.004 local terms energy: -262.682746 where: bonds (distance) C4'-P energy: -58.997 bonds (distance) P-C4' energy: -56.293 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -66.806 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: 39 Temperature: 1.000000 Total energy: -900.175664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.175664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.175664 (E_RNA) where: Base-Base interactions energy: -505.853 where: short stacking energy: -239.882 Base-Backbone interact. energy: 1.592 local terms energy: -260.914977 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -44.188 tors. eta vs tors. theta energy: -64.777 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: 39 Temperature: 1.050000 Total energy: -914.536253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.536253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.336253 (E_RNA) where: Base-Base interactions energy: -519.433 where: short stacking energy: -244.573 Base-Backbone interact. energy: -0.562 local terms energy: -261.341618 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -57.373 flat angles C4'-P-C4' energy: -57.755 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -69.314 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: 39 Temperature: 1.100000 Total energy: -803.263060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.263060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.863060 (E_RNA) where: Base-Base interactions energy: -468.381 where: short stacking energy: -204.354 Base-Backbone interact. energy: -1.232 local terms energy: -202.249756 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.025 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: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -801.637291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.637291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.437291 (E_RNA) where: Base-Base interactions energy: -471.645 where: short stacking energy: -189.944 Base-Backbone interact. energy: -0.760 local terms energy: -205.032504 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -39.410 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: 39 Temperature: 1.200000 Total energy: -717.429558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.429558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.629558 (E_RNA) where: Base-Base interactions energy: -409.033 where: short stacking energy: -179.677 Base-Backbone interact. energy: -1.482 local terms energy: -197.113982 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -36.610 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: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -676.031347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.031347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.231347 (E_RNA) where: Base-Base interactions energy: -366.928 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.338 local terms energy: -207.965194 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -37.185 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: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -649.030361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.030361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.030361 (E_RNA) where: Base-Base interactions energy: -339.159 where: short stacking energy: -130.395 Base-Backbone interact. energy: 1.814 local terms energy: -185.685637 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -12.001 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: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -627.544266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.544266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.544266 (E_RNA) where: Base-Base interactions energy: -350.719 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.245 local terms energy: -177.579966 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -36.203 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: 40 Temperature: 0.900000 Total energy: -966.583837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.583837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.383837 (E_RNA) where: Base-Base interactions energy: -589.263 where: short stacking energy: -273.190 Base-Backbone interact. energy: -0.590 local terms energy: -270.530954 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -75.317 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: 40 Temperature: 0.950000 Total energy: -899.021890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.021890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.021890 (E_RNA) where: Base-Base interactions energy: -510.201 where: short stacking energy: -241.440 Base-Backbone interact. energy: 1.777 local terms energy: -264.597942 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -56.530 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -65.029 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: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -899.852503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.852503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.052503 (E_RNA) where: Base-Base interactions energy: -498.696 where: short stacking energy: -223.925 Base-Backbone interact. energy: -0.984 local terms energy: -263.372848 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -57.535 flat angles C4'-P-C4' energy: -55.734 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -64.743 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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -885.033079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.033079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.833079 (E_RNA) where: Base-Base interactions energy: -503.649 where: short stacking energy: -233.899 Base-Backbone interact. energy: -1.709 local terms energy: -246.475128 where: bonds (distance) C4'-P energy: -53.083 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -57.780 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: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -845.281847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.281847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.281847 (E_RNA) where: Base-Base interactions energy: -511.947 where: short stacking energy: -208.586 Base-Backbone interact. energy: 0.155 local terms energy: -207.489678 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -42.875 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: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -800.258331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.258331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.858331 (E_RNA) where: Base-Base interactions energy: -440.922 where: short stacking energy: -179.349 Base-Backbone interact. energy: 0.368 local terms energy: -228.304835 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -41.861 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: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -747.410352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.410352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.210352 (E_RNA) where: Base-Base interactions energy: -415.269 where: short stacking energy: -174.222 Base-Backbone interact. energy: 0.354 local terms energy: -208.296129 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -32.186 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: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -629.275183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.275183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.475183 (E_RNA) where: Base-Base interactions energy: -348.888 where: short stacking energy: -133.701 Base-Backbone interact. energy: -0.634 local terms energy: -160.953239 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -650.874880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.874880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.674880 (E_RNA) where: Base-Base interactions energy: -353.790 where: short stacking energy: -127.589 Base-Backbone interact. energy: 7.890 local terms energy: -171.774059 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -11.687 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: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -647.075332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.075332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.275332 (E_RNA) where: Base-Base interactions energy: -358.255 where: short stacking energy: -149.517 Base-Backbone interact. energy: -1.727 local terms energy: -168.293091 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: -118.800 (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: 41 Temperature: 0.900000 Total energy: -966.929589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.929589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.929589 (E_RNA) where: Base-Base interactions energy: -584.580 where: short stacking energy: -256.992 Base-Backbone interact. energy: -2.348 local terms energy: -272.001959 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -58.794 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -67.453 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: 41 Temperature: 0.950000 Total energy: -904.024328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.024328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.824328 (E_RNA) where: Base-Base interactions energy: -516.816 where: short stacking energy: -230.210 Base-Backbone interact. energy: -0.478 local terms energy: -262.530008 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -64.608 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: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -914.877989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.877989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.877989 (E_RNA) where: Base-Base interactions energy: -518.637 where: short stacking energy: -244.413 Base-Backbone interact. energy: -2.133 local terms energy: -259.107945 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -67.498 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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -896.111138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.111138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.311138 (E_RNA) where: Base-Base interactions energy: -503.282 where: short stacking energy: -233.227 Base-Backbone interact. energy: -1.108 local terms energy: -254.920913 where: bonds (distance) C4'-P energy: -55.978 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -58.536 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: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -853.385891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.385891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.585891 (E_RNA) where: Base-Base interactions energy: -506.869 where: short stacking energy: -223.684 Base-Backbone interact. energy: -1.107 local terms energy: -217.610007 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -45.370 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: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -783.466503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.466503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.666503 (E_RNA) where: Base-Base interactions energy: -440.547 where: short stacking energy: -175.347 Base-Backbone interact. energy: -1.718 local terms energy: -213.401096 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -35.276 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: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -713.911571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.911571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.711571 (E_RNA) where: Base-Base interactions energy: -394.440 where: short stacking energy: -169.895 Base-Backbone interact. energy: 0.332 local terms energy: -204.603717 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -676.279590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.279590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.079590 (E_RNA) where: Base-Base interactions energy: -374.650 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.883 local terms energy: -167.546896 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -17.479 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: 41 Temperature: 1.300000 Total energy: -675.866064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.866064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.666064 (E_RNA) where: Base-Base interactions energy: -380.817 where: short stacking energy: -159.320 Base-Backbone interact. energy: 0.582 local terms energy: -171.430877 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -25.720 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: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -687.114583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.114583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.714583 (E_RNA) where: Base-Base interactions energy: -371.870 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.519 local terms energy: -192.325542 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: -122.400 (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: 42 Temperature: 0.900000 Total energy: -964.198905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.198905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.998905 (E_RNA) where: Base-Base interactions energy: -575.067 where: short stacking energy: -258.870 Base-Backbone interact. energy: -2.794 local terms energy: -280.137872 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -73.183 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: 42 Temperature: 0.950000 Total energy: -914.515066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.515066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.315066 (E_RNA) where: Base-Base interactions energy: -516.120 where: short stacking energy: -241.690 Base-Backbone interact. energy: -0.098 local terms energy: -274.097490 where: bonds (distance) C4'-P energy: -58.668 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -43.543 tors. eta vs tors. theta energy: -67.287 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: 42 Temperature: 1.000000 Total energy: -905.704673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.704673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.904673 (E_RNA) where: Base-Base interactions energy: -528.544 where: short stacking energy: -233.420 Base-Backbone interact. energy: -1.070 local terms energy: -239.291329 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -50.483 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: 42 Temperature: 1.050000 Total energy: -864.006258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.006258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.006258 (E_RNA) where: Base-Base interactions energy: -483.543 where: short stacking energy: -204.022 Base-Backbone interact. energy: 2.211 local terms energy: -247.673393 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -55.102 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -51.973 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: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -845.381709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.381709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.181709 (E_RNA) where: Base-Base interactions energy: -491.529 where: short stacking energy: -200.114 Base-Backbone interact. energy: -1.799 local terms energy: -227.853489 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -39.207 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: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -780.850794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.850794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.050794 (E_RNA) where: Base-Base interactions energy: -440.154 where: short stacking energy: -194.230 Base-Backbone interact. energy: 1.053 local terms energy: -213.949610 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -38.487 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: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -756.127774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.127774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.727774 (E_RNA) where: Base-Base interactions energy: -398.278 where: short stacking energy: -171.180 Base-Backbone interact. energy: 0.656 local terms energy: -236.106129 where: bonds (distance) C4'-P energy: -55.452 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: -122.400 (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: 42 Temperature: 1.250000 Total energy: -700.804879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.804879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.004879 (E_RNA) where: Base-Base interactions energy: -374.326 where: short stacking energy: -155.382 Base-Backbone interact. energy: -2.504 local terms energy: -187.174003 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -29.765 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: 42 Temperature: 1.300000 Total energy: -693.833171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.833171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.033171 (E_RNA) where: Base-Base interactions energy: -387.334 where: short stacking energy: -164.846 Base-Backbone interact. energy: 1.080 local terms energy: -170.779251 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -31.599 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: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -683.011038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.011038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.011038 (E_RNA) where: Base-Base interactions energy: -369.984 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.667 local terms energy: -186.360086 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -27.733 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: 43 Temperature: 0.900000 Total energy: -954.980144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.980144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.380144 (E_RNA) where: Base-Base interactions energy: -571.678 where: short stacking energy: -252.149 Base-Backbone interact. energy: -1.975 local terms energy: -269.726932 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -75.628 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: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -919.555920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.555920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.555920 (E_RNA) where: Base-Base interactions energy: -520.132 where: short stacking energy: -245.832 Base-Backbone interact. energy: 1.151 local terms energy: -265.575189 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -53.480 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -63.679 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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -876.106521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.106521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.506521 (E_RNA) where: Base-Base interactions energy: -502.474 where: short stacking energy: -226.229 Base-Backbone interact. energy: -0.194 local terms energy: -243.838614 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -66.749 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: 43 Temperature: 1.050000 Total energy: -875.582781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.582781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.382781 (E_RNA) where: Base-Base interactions energy: -498.496 where: short stacking energy: -227.974 Base-Backbone interact. energy: -0.300 local terms energy: -243.586953 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -65.747 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: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -837.509710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.509710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.909710 (E_RNA) where: Base-Base interactions energy: -487.867 where: short stacking energy: -192.858 Base-Backbone interact. energy: 0.705 local terms energy: -220.747545 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -45.403 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: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -787.012946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.012946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.012946 (E_RNA) where: Base-Base interactions energy: -439.914 where: short stacking energy: -203.213 Base-Backbone interact. energy: 1.486 local terms energy: -222.585299 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -54.937 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: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -720.486365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.486365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.486365 (E_RNA) where: Base-Base interactions energy: -387.420 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.484 local terms energy: -206.582239 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -38.663 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: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -734.243538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.243538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.443538 (E_RNA) where: Base-Base interactions energy: -395.444 where: short stacking energy: -167.110 Base-Backbone interact. energy: 3.003 local terms energy: -214.001801 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -37.201 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: 43 Temperature: 1.300000 Total energy: -659.157933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.157933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.157933 (E_RNA) where: Base-Base interactions energy: -354.900 where: short stacking energy: -138.723 Base-Backbone interact. energy: 3.144 local terms energy: -181.401683 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -28.195 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: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -676.938092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.938092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.338092 (E_RNA) where: Base-Base interactions energy: -355.882 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.359 local terms energy: -209.097082 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -960.028110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.028110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.028110 (E_RNA) where: Base-Base interactions energy: -573.193 where: short stacking energy: -273.561 Base-Backbone interact. energy: 0.517 local terms energy: -279.351467 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -60.603 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -80.072 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: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -918.570346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.570346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.370346 (E_RNA) where: Base-Base interactions energy: -534.754 where: short stacking energy: -246.924 Base-Backbone interact. energy: -4.162 local terms energy: -246.454800 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -60.942 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: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -905.884615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.884615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.084615 (E_RNA) where: Base-Base interactions energy: -520.252 where: short stacking energy: -239.870 Base-Backbone interact. energy: -0.354 local terms energy: -248.478513 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -62.196 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: 44 Temperature: 1.050000 Total energy: -869.533761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.533761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.933761 (E_RNA) where: Base-Base interactions energy: -497.627 where: short stacking energy: -227.311 Base-Backbone interact. energy: -0.726 local terms energy: -241.581626 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -48.655 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -59.422 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: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -861.667200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.667200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.867200 (E_RNA) where: Base-Base interactions energy: -503.195 where: short stacking energy: -205.694 Base-Backbone interact. energy: -0.943 local terms energy: -229.729259 where: bonds (distance) C4'-P energy: -55.888 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -52.965 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: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -795.046289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.046289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.446289 (E_RNA) where: Base-Base interactions energy: -442.240 where: short stacking energy: -186.790 Base-Backbone interact. energy: -0.638 local terms energy: -222.568420 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -48.292 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: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -738.354425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.354425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.754425 (E_RNA) where: Base-Base interactions energy: -391.710 where: short stacking energy: -180.174 Base-Backbone interact. energy: -0.783 local terms energy: -225.261925 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -54.497 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -727.774290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.774290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.374290 (E_RNA) where: Base-Base interactions energy: -417.877 where: short stacking energy: -179.590 Base-Backbone interact. energy: 0.219 local terms energy: -187.715824 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -676.555348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.555348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.755348 (E_RNA) where: Base-Base interactions energy: -357.092 where: short stacking energy: -167.687 Base-Backbone interact. energy: 0.707 local terms energy: -201.370544 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -55.373 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: -118.800 (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: 44 Temperature: 1.350000 Total energy: -641.754775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.754775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.954775 (E_RNA) where: Base-Base interactions energy: -342.322 where: short stacking energy: -125.182 Base-Backbone interact. energy: 3.794 local terms energy: -175.426866 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -22.685 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: 45 Temperature: 0.900000 Total energy: -970.582316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.582316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.182316 (E_RNA) where: Base-Base interactions energy: -581.637 where: short stacking energy: -271.454 Base-Backbone interact. energy: -0.300 local terms energy: -284.245502 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -79.251 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: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -931.782421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.782421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.382421 (E_RNA) where: Base-Base interactions energy: -533.303 where: short stacking energy: -247.552 Base-Backbone interact. energy: -0.460 local terms energy: -266.618574 where: bonds (distance) C4'-P energy: -55.449 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -58.862 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -66.405 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: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -892.280397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.280397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.080397 (E_RNA) where: Base-Base interactions energy: -519.176 where: short stacking energy: -232.707 Base-Backbone interact. energy: -1.133 local terms energy: -238.771324 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -60.265 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: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -869.281759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.281759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.481759 (E_RNA) where: Base-Base interactions energy: -509.736 where: short stacking energy: -212.577 Base-Backbone interact. energy: 3.834 local terms energy: -235.580084 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -51.313 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -46.319 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: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -833.338140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.338140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.338140 (E_RNA) where: Base-Base interactions energy: -479.326 where: short stacking energy: -214.225 Base-Backbone interact. energy: -1.248 local terms energy: -235.764015 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -53.780 Dist. restrs. and SS energy: -117.000 (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: 45 Temperature: 1.150000 Total energy: -776.036388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.036388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.436388 (E_RNA) where: Base-Base interactions energy: -439.538 where: short stacking energy: -189.966 Base-Backbone interact. energy: -2.672 local terms energy: -204.226358 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -44.874 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: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -736.828826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.828826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.428826 (E_RNA) where: Base-Base interactions energy: -405.839 where: short stacking energy: -174.207 Base-Backbone interact. energy: 2.630 local terms energy: -211.219936 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: -122.400 (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: 45 Temperature: 1.250000 Total energy: -682.713626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.713626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.313626 (E_RNA) where: Base-Base interactions energy: -376.995 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.669 local terms energy: -191.649093 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -32.040 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: 45 Temperature: 1.300000 Total energy: -681.975550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.975550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.975550 (E_RNA) where: Base-Base interactions energy: -381.786 where: short stacking energy: -166.545 Base-Backbone interact. energy: -2.038 local terms energy: -172.152122 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -26.673 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: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -636.093884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.093884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.893884 (E_RNA) where: Base-Base interactions energy: -347.551 where: short stacking energy: -134.419 Base-Backbone interact. energy: -1.291 local terms energy: -172.052314 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -22.008 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: 46 Temperature: 0.900000 Total energy: -980.272016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.272016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.272016 (E_RNA) where: Base-Base interactions energy: -591.288 where: short stacking energy: -270.891 Base-Backbone interact. energy: -0.456 local terms energy: -280.527753 where: bonds (distance) C4'-P energy: -55.209 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -82.977 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: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -912.389465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.389465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.389465 (E_RNA) where: Base-Base interactions energy: -520.327 where: short stacking energy: -239.805 Base-Backbone interact. energy: -0.270 local terms energy: -256.792884 where: bonds (distance) C4'-P energy: -50.393 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -58.584 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: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -894.723841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.723841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.723841 (E_RNA) where: Base-Base interactions energy: -520.699 where: short stacking energy: -231.222 Base-Backbone interact. energy: -0.729 local terms energy: -238.296078 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -60.123 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -864.841364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.841364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.241364 (E_RNA) where: Base-Base interactions energy: -484.375 where: short stacking energy: -212.703 Base-Backbone interact. energy: 0.836 local terms energy: -260.702001 where: bonds (distance) C4'-P energy: -57.412 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -853.875613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.875613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.075613 (E_RNA) where: Base-Base interactions energy: -479.606 where: short stacking energy: -208.855 Base-Backbone interact. energy: -0.381 local terms energy: -255.088026 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -59.797 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -54.814 Dist. restrs. and SS energy: -118.800 (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: 46 Temperature: 1.150000 Total energy: -787.731099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.731099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.931099 (E_RNA) where: Base-Base interactions energy: -439.562 where: short stacking energy: -193.518 Base-Backbone interact. energy: -0.425 local terms energy: -219.944241 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -35.718 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: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -740.666784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.666784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.866784 (E_RNA) where: Base-Base interactions energy: -409.351 where: short stacking energy: -181.281 Base-Backbone interact. energy: 1.366 local terms energy: -204.881273 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -44.564 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: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -711.185631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.185631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.785631 (E_RNA) where: Base-Base interactions energy: -391.629 where: short stacking energy: -173.771 Base-Backbone interact. energy: -0.781 local terms energy: -196.375814 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -701.232535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.232535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.232535 (E_RNA) where: Base-Base interactions energy: -383.680 where: short stacking energy: -168.396 Base-Backbone interact. energy: -1.760 local terms energy: -189.792924 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -29.821 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: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -658.507724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.507724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.707724 (E_RNA) where: Base-Base interactions energy: -361.878 where: short stacking energy: -129.071 Base-Backbone interact. energy: -0.095 local terms energy: -168.735564 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -20.425 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: 47 Temperature: 0.900000 Total energy: -975.392764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.392764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.392764 (E_RNA) where: Base-Base interactions energy: -589.217 where: short stacking energy: -276.912 Base-Backbone interact. energy: -0.293 local terms energy: -277.882549 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -42.160 tors. eta vs tors. theta energy: -77.901 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: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -900.568521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.568521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.768521 (E_RNA) where: Base-Base interactions energy: -499.636 where: short stacking energy: -217.947 Base-Backbone interact. energy: -0.879 local terms energy: -263.253760 where: bonds (distance) C4'-P energy: -59.839 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -61.921 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: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -895.695254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.695254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.495254 (E_RNA) where: Base-Base interactions energy: -497.795 where: short stacking energy: -232.995 Base-Backbone interact. energy: -0.601 local terms energy: -264.099183 where: bonds (distance) C4'-P energy: -53.076 bonds (distance) P-C4' energy: -56.703 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -54.560 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: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -865.316837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.316837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.916837 (E_RNA) where: Base-Base interactions energy: -512.614 where: short stacking energy: -204.545 Base-Backbone interact. energy: 0.095 local terms energy: -230.398768 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -852.282865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.282865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.082865 (E_RNA) where: Base-Base interactions energy: -488.333 where: short stacking energy: -213.551 Base-Backbone interact. energy: -0.324 local terms energy: -239.426380 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -63.270 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: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -785.099697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.099697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.099697 (E_RNA) where: Base-Base interactions energy: -432.859 where: short stacking energy: -180.961 Base-Backbone interact. energy: -1.363 local terms energy: -224.878380 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -44.235 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: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -739.748727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.748727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.348727 (E_RNA) where: Base-Base interactions energy: -407.933 where: short stacking energy: -162.727 Base-Backbone interact. energy: 0.398 local terms energy: -209.813805 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -39.060 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: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -681.463314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.463314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.063314 (E_RNA) where: Base-Base interactions energy: -367.359 where: short stacking energy: -163.201 Base-Backbone interact. energy: 0.166 local terms energy: -209.870711 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -44.900 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: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -704.365522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.365522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.165522 (E_RNA) where: Base-Base interactions energy: -368.996 where: short stacking energy: -161.493 Base-Backbone interact. energy: 0.191 local terms energy: -211.360310 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -47.343 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: 47 Temperature: 1.350000 Total energy: -650.047090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.047090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.047090 (E_RNA) where: Base-Base interactions energy: -348.195 where: short stacking energy: -134.546 Base-Backbone interact. energy: -1.134 local terms energy: -165.718181 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -20.118 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: 48 Temperature: 0.900000 Total energy: -962.295973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.295973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.295973 (E_RNA) where: Base-Base interactions energy: -574.903 where: short stacking energy: -259.834 Base-Backbone interact. energy: -1.766 local terms energy: -277.627730 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -62.666 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -78.377 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: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -910.855053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.855053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.855053 (E_RNA) where: Base-Base interactions energy: -516.212 where: short stacking energy: -232.185 Base-Backbone interact. energy: 2.189 local terms energy: -261.832112 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -59.760 flat angles P-C4'-P energy: -42.088 tors. eta vs tors. theta energy: -56.790 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: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -908.360780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.360780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.960780 (E_RNA) where: Base-Base interactions energy: -520.592 where: short stacking energy: -231.336 Base-Backbone interact. energy: -0.657 local terms energy: -255.712459 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -62.533 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -56.407 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: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -858.869144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.869144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.069144 (E_RNA) where: Base-Base interactions energy: -503.977 where: short stacking energy: -218.294 Base-Backbone interact. energy: 0.440 local terms energy: -227.531834 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -56.597 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -46.782 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: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -849.647713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.647713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.847713 (E_RNA) where: Base-Base interactions energy: -494.571 where: short stacking energy: -215.899 Base-Backbone interact. energy: 0.642 local terms energy: -227.917811 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -57.528 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: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -788.369035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.369035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.569035 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -185.794 Base-Backbone interact. energy: 1.759 local terms energy: -228.055327 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -34.486 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: 48 Temperature: 1.200000 Total energy: -738.876246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.876246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.676246 (E_RNA) where: Base-Base interactions energy: -429.118 where: short stacking energy: -199.909 Base-Backbone interact. energy: 0.668 local terms energy: -195.226124 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -734.618324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.618324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.218324 (E_RNA) where: Base-Base interactions energy: -410.653 where: short stacking energy: -183.477 Base-Backbone interact. energy: 0.017 local terms energy: -201.581788 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -767.209783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.209783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.009783 (E_RNA) where: Base-Base interactions energy: -416.970 where: short stacking energy: -172.645 Base-Backbone interact. energy: 2.603 local terms energy: -219.642850 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -40.053 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: 48 Temperature: 1.350000 Total energy: -655.875101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.875101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.475101 (E_RNA) where: Base-Base interactions energy: -365.969 where: short stacking energy: -150.437 Base-Backbone interact. energy: -1.021 local terms energy: -175.485049 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -27.242 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: 49 Temperature: 0.900000 Total energy: -957.724493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.724493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.724493 (E_RNA) where: Base-Base interactions energy: -574.734 where: short stacking energy: -269.828 Base-Backbone interact. energy: -1.505 local terms energy: -273.484910 where: bonds (distance) C4'-P energy: -55.350 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -70.535 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: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -918.687648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.687648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.887648 (E_RNA) where: Base-Base interactions energy: -521.025 where: short stacking energy: -227.575 Base-Backbone interact. energy: -1.351 local terms energy: -259.511746 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -62.457 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -56.985 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: 49 Temperature: 1.000000 Total energy: -894.167246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.167246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.167246 (E_RNA) where: Base-Base interactions energy: -495.465 where: short stacking energy: -237.607 Base-Backbone interact. energy: -0.156 local terms energy: -263.545821 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -64.766 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: 49 Temperature: 1.050000 Total energy: -894.256649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.256649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.256649 (E_RNA) where: Base-Base interactions energy: -517.893 where: short stacking energy: -226.091 Base-Backbone interact. energy: -0.631 local terms energy: -249.732340 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -58.318 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -57.183 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: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -839.821416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.821416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.421416 (E_RNA) where: Base-Base interactions energy: -492.047 where: short stacking energy: -217.271 Base-Backbone interact. energy: -1.503 local terms energy: -223.871551 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -808.747741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.747741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.747741 (E_RNA) where: Base-Base interactions energy: -460.178 where: short stacking energy: -189.407 Base-Backbone interact. energy: -0.469 local terms energy: -222.101015 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -38.072 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: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -708.797865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.797865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.997865 (E_RNA) where: Base-Base interactions energy: -390.537 where: short stacking energy: -175.511 Base-Backbone interact. energy: -0.573 local terms energy: -198.888635 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -793.139170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.139170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.139170 (E_RNA) where: Base-Base interactions energy: -439.583 where: short stacking energy: -175.614 Base-Backbone interact. energy: 0.718 local terms energy: -219.274066 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -39.730 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: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -721.727698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.727698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.527698 (E_RNA) where: Base-Base interactions energy: -391.190 where: short stacking energy: -158.956 Base-Backbone interact. energy: -0.799 local terms energy: -205.538815 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -41.886 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: 49 Temperature: 1.350000 Total energy: -652.591940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.591940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.591940 (E_RNA) where: Base-Base interactions energy: -355.369 where: short stacking energy: -120.391 Base-Backbone interact. energy: -3.925 local terms energy: -185.298181 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -22.021 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: 50 Temperature: 0.900000 Total energy: -1003.482919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.482919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.482919 (E_RNA) where: Base-Base interactions energy: -611.569 where: short stacking energy: -271.210 Base-Backbone interact. energy: -1.670 local terms energy: -282.243653 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -66.213 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -75.462 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: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -909.277654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.277654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.077654 (E_RNA) where: Base-Base interactions energy: -515.575 where: short stacking energy: -228.571 Base-Backbone interact. energy: 0.543 local terms energy: -261.045881 where: bonds (distance) C4'-P energy: -54.768 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -53.717 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: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -868.393558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.393558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.593558 (E_RNA) where: Base-Base interactions energy: -500.939 where: short stacking energy: -214.431 Base-Backbone interact. energy: 0.008 local terms energy: -248.662348 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -53.867 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -57.730 Dist. restrs. and SS energy: -118.800 (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: 50 Temperature: 1.050000 Total energy: -889.459808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.459808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.259808 (E_RNA) where: Base-Base interactions energy: -514.504 where: short stacking energy: -216.529 Base-Backbone interact. energy: 1.994 local terms energy: -243.750427 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -56.121 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: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -844.556996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.556996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.356996 (E_RNA) where: Base-Base interactions energy: -494.803 where: short stacking energy: -215.838 Base-Backbone interact. energy: -1.041 local terms energy: -224.513722 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -50.915 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: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -817.646604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.646604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.846604 (E_RNA) where: Base-Base interactions energy: -460.846 where: short stacking energy: -165.899 Base-Backbone interact. energy: -2.726 local terms energy: -217.274757 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -41.480 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: 50 Temperature: 1.200000 Total energy: -796.235671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.235671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.235671 (E_RNA) where: Base-Base interactions energy: -430.881 where: short stacking energy: -189.416 Base-Backbone interact. energy: -1.032 local terms energy: -229.322250 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -43.436 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: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -725.457417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.457417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.057417 (E_RNA) where: Base-Base interactions energy: -385.718 where: short stacking energy: -167.556 Base-Backbone interact. energy: 0.465 local terms energy: -208.803899 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -37.074 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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -720.783326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.783326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.783326 (E_RNA) where: Base-Base interactions energy: -392.589 where: short stacking energy: -172.174 Base-Backbone interact. energy: 1.127 local terms energy: -212.321571 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: -117.000 (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: 50 Temperature: 1.350000 Total energy: -648.582005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.582005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.382005 (E_RNA) where: Base-Base interactions energy: -368.460 where: short stacking energy: -146.690 Base-Backbone interact. energy: 2.133 local terms energy: -158.055297 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -25.079 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: 51 Temperature: 0.900000 Total energy: -993.674690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.674690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.674690 (E_RNA) where: Base-Base interactions energy: -590.556 where: short stacking energy: -269.949 Base-Backbone interact. energy: -1.123 local terms energy: -293.995972 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -48.000 tors. eta vs tors. theta energy: -79.937 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: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -916.588012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.588012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.388012 (E_RNA) where: Base-Base interactions energy: -522.320 where: short stacking energy: -247.791 Base-Backbone interact. energy: 0.305 local terms energy: -261.372987 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -66.385 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: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -905.945300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.945300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.345300 (E_RNA) where: Base-Base interactions energy: -548.380 where: short stacking energy: -251.744 Base-Backbone interact. energy: 2.574 local terms energy: -239.539206 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -63.448 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -872.828039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.828039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.428039 (E_RNA) where: Base-Base interactions energy: -493.873 where: short stacking energy: -223.906 Base-Backbone interact. energy: -0.537 local terms energy: -247.017126 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -58.792 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: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -826.787528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.787528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.787528 (E_RNA) where: Base-Base interactions energy: -477.657 where: short stacking energy: -195.698 Base-Backbone interact. energy: -0.509 local terms energy: -222.621592 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -56.889 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -41.725 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: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -826.275655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.275655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.275655 (E_RNA) where: Base-Base interactions energy: -470.592 where: short stacking energy: -196.837 Base-Backbone interact. energy: -4.662 local terms energy: -216.021763 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -38.125 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: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -794.685337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.685337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.685337 (E_RNA) where: Base-Base interactions energy: -435.127 where: short stacking energy: -197.854 Base-Backbone interact. energy: -0.347 local terms energy: -224.211586 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -44.434 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: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -755.874548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.874548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.074548 (E_RNA) where: Base-Base interactions energy: -418.901 where: short stacking energy: -175.379 Base-Backbone interact. energy: -0.561 local terms energy: -217.612513 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: -118.800 (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: 51 Temperature: 1.300000 Total energy: -697.209980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.209980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.409980 (E_RNA) where: Base-Base interactions energy: -386.350 where: short stacking energy: -177.753 Base-Backbone interact. energy: -0.426 local terms energy: -191.633578 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: -118.800 (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: 51 Temperature: 1.350000 Total energy: -646.547170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.547170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.347170 (E_RNA) where: Base-Base interactions energy: -369.840 where: short stacking energy: -137.231 Base-Backbone interact. energy: 6.757 local terms energy: -150.264481 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -24.070 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: 52 Temperature: 0.900000 Total energy: -993.290834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.290834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.090834 (E_RNA) where: Base-Base interactions energy: -598.858 where: short stacking energy: -272.090 Base-Backbone interact. energy: -0.648 local terms energy: -287.585000 where: bonds (distance) C4'-P energy: -57.983 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -46.699 tors. eta vs tors. theta energy: -80.835 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: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -904.937653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.937653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.937653 (E_RNA) where: Base-Base interactions energy: -513.189 where: short stacking energy: -229.530 Base-Backbone interact. energy: 0.676 local terms energy: -257.424545 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -58.501 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: 52 Temperature: 1.000000 Total energy: -878.702729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.702729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.902729 (E_RNA) where: Base-Base interactions energy: -504.118 where: short stacking energy: -232.830 Base-Backbone interact. energy: 4.358 local terms energy: -242.142360 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -49.879 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: 52 Temperature: 1.050000 Total energy: -890.749324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.749324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.949324 (E_RNA) where: Base-Base interactions energy: -528.845 where: short stacking energy: -238.136 Base-Backbone interact. energy: -0.693 local terms energy: -233.411138 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -60.161 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: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -808.058765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.058765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.258765 (E_RNA) where: Base-Base interactions energy: -442.225 where: short stacking energy: -193.276 Base-Backbone interact. energy: 0.530 local terms energy: -229.563151 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -41.494 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: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -805.084739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.084739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.884739 (E_RNA) where: Base-Base interactions energy: -471.523 where: short stacking energy: -191.379 Base-Backbone interact. energy: -2.260 local terms energy: -207.101737 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -32.088 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: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -801.237996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.237996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.637996 (E_RNA) where: Base-Base interactions energy: -449.553 where: short stacking energy: -197.840 Base-Backbone interact. energy: -0.919 local terms energy: -221.166860 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -51.898 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: 52 Temperature: 1.250000 Total energy: -755.081584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.081584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.081584 (E_RNA) where: Base-Base interactions energy: -413.180 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.549 local terms energy: -224.352273 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: -117.000 (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: 52 Temperature: 1.300000 Total energy: -733.551867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.551867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.951867 (E_RNA) where: Base-Base interactions energy: -413.219 where: short stacking energy: -172.392 Base-Backbone interact. energy: -0.107 local terms energy: -190.626114 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -30.289 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: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -664.645250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.645250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.445250 (E_RNA) where: Base-Base interactions energy: -376.029 where: short stacking energy: -146.795 Base-Backbone interact. energy: 4.365 local terms energy: -159.781064 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -16.783 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: 53 Temperature: 0.900000 Total energy: -993.439727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.439727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.239727 (E_RNA) where: Base-Base interactions energy: -591.260 where: short stacking energy: -273.632 Base-Backbone interact. energy: -0.369 local terms energy: -295.610383 where: bonds (distance) C4'-P energy: -57.750 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -60.970 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -81.539 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: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -942.668072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.668072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.468072 (E_RNA) where: Base-Base interactions energy: -545.948 where: short stacking energy: -257.044 Base-Backbone interact. energy: 1.991 local terms energy: -265.511691 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -59.541 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -68.371 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: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -892.763612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.763612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.563612 (E_RNA) where: Base-Base interactions energy: -503.264 where: short stacking energy: -235.275 Base-Backbone interact. energy: 5.125 local terms energy: -261.424800 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -45.373 tors. eta vs tors. theta energy: -60.065 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: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -859.095655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.095655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.695655 (E_RNA) where: Base-Base interactions energy: -505.975 where: short stacking energy: -215.845 Base-Backbone interact. energy: 0.742 local terms energy: -231.462878 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -826.114879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.114879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.114879 (E_RNA) where: Base-Base interactions energy: -458.132 where: short stacking energy: -193.606 Base-Backbone interact. energy: -1.341 local terms energy: -231.641577 where: bonds (distance) C4'-P energy: -59.585 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -46.325 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: 53 Temperature: 1.150000 Total energy: -817.855503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.855503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.055503 (E_RNA) where: Base-Base interactions energy: -463.761 where: short stacking energy: -202.811 Base-Backbone interact. energy: -0.131 local terms energy: -226.163206 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -56.693 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -49.599 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: 53 Temperature: 1.200000 Total energy: -782.564176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.564176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.364176 (E_RNA) where: Base-Base interactions energy: -452.796 where: short stacking energy: -190.941 Base-Backbone interact. energy: -2.216 local terms energy: -203.352213 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -41.193 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: 53 Temperature: 1.250000 Total energy: -742.313392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.313392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.913392 (E_RNA) where: Base-Base interactions energy: -397.678 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.662 local terms energy: -212.573143 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -35.067 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: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -702.942583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.942583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.542583 (E_RNA) where: Base-Base interactions energy: -403.107 where: short stacking energy: -172.845 Base-Backbone interact. energy: -0.372 local terms energy: -186.063654 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -21.903 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: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -654.059564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.059564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.859564 (E_RNA) where: Base-Base interactions energy: -354.272 where: short stacking energy: -128.646 Base-Backbone interact. energy: 1.750 local terms energy: -177.337864 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -25.602 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: 54 Temperature: 0.900000 Total energy: -993.789306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.789306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.589306 (E_RNA) where: Base-Base interactions energy: -594.110 where: short stacking energy: -286.630 Base-Backbone interact. energy: -0.209 local terms energy: -293.269757 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -64.998 flat angles P-C4'-P energy: -45.674 tors. eta vs tors. theta energy: -83.524 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: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -942.934186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.934186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.134186 (E_RNA) where: Base-Base interactions energy: -542.895 where: short stacking energy: -252.934 Base-Backbone interact. energy: -0.182 local terms energy: -263.057136 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -55.968 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -67.921 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: 54 Temperature: 1.000000 Total energy: -909.005314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.005314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.005314 (E_RNA) where: Base-Base interactions energy: -509.652 where: short stacking energy: -243.330 Base-Backbone interact. energy: -0.956 local terms energy: -263.397330 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -64.338 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -66.097 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: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -858.046857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.046857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.046857 (E_RNA) where: Base-Base interactions energy: -488.471 where: short stacking energy: -207.235 Base-Backbone interact. energy: -1.022 local terms energy: -242.554781 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -57.138 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -44.407 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: 54 Temperature: 1.100000 Total energy: -831.812395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.812395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.612395 (E_RNA) where: Base-Base interactions energy: -457.250 where: short stacking energy: -215.054 Base-Backbone interact. energy: -1.438 local terms energy: -239.924521 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -59.212 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -57.560 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: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -806.136380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.136380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.936380 (E_RNA) where: Base-Base interactions energy: -455.111 where: short stacking energy: -182.610 Base-Backbone interact. energy: 2.987 local terms energy: -220.812613 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -49.050 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: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -766.352778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.352778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.952778 (E_RNA) where: Base-Base interactions energy: -424.703 where: short stacking energy: -171.760 Base-Backbone interact. energy: 0.342 local terms energy: -210.590947 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -41.497 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: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -775.007047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.007047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.207047 (E_RNA) where: Base-Base interactions energy: -442.868 where: short stacking energy: -196.730 Base-Backbone interact. energy: -0.538 local terms energy: -212.801038 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -692.380367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.380367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.580367 (E_RNA) where: Base-Base interactions energy: -372.692 where: short stacking energy: -159.590 Base-Backbone interact. energy: 1.344 local terms energy: -211.232863 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -37.568 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: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -635.191283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.191283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.391283 (E_RNA) where: Base-Base interactions energy: -356.463 where: short stacking energy: -131.607 Base-Backbone interact. energy: -2.307 local terms energy: -166.620698 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -18.584 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: 55 Temperature: 0.900000 Total energy: -997.963074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.963074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.563074 (E_RNA) where: Base-Base interactions energy: -595.162 where: short stacking energy: -270.683 Base-Backbone interact. energy: 0.044 local terms energy: -298.445863 where: bonds (distance) C4'-P energy: -58.582 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -64.682 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -84.312 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: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -931.858185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.858185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.058185 (E_RNA) where: Base-Base interactions energy: -544.501 where: short stacking energy: -247.371 Base-Backbone interact. energy: -1.367 local terms energy: -249.189429 where: bonds (distance) C4'-P energy: -55.309 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -57.393 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: 55 Temperature: 1.000000 Total energy: -884.417283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.417283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.217283 (E_RNA) where: Base-Base interactions energy: -490.032 where: short stacking energy: -220.111 Base-Backbone interact. energy: -1.494 local terms energy: -259.691780 where: bonds (distance) C4'-P energy: -56.590 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -58.832 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: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -907.829915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.829915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.629915 (E_RNA) where: Base-Base interactions energy: -517.349 where: short stacking energy: -239.946 Base-Backbone interact. energy: -0.915 local terms energy: -256.366405 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -64.977 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: 55 Temperature: 1.100000 Total energy: -856.348023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.348023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.148023 (E_RNA) where: Base-Base interactions energy: -501.951 where: short stacking energy: -203.892 Base-Backbone interact. energy: -0.012 local terms energy: -230.184779 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -46.782 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: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -787.337829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.337829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.537829 (E_RNA) where: Base-Base interactions energy: -444.907 where: short stacking energy: -185.022 Base-Backbone interact. energy: -1.855 local terms energy: -203.775827 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -42.709 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: 55 Temperature: 1.200000 Total energy: -785.061278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.061278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.061278 (E_RNA) where: Base-Base interactions energy: -440.833 where: short stacking energy: -175.413 Base-Backbone interact. energy: 1.709 local terms energy: -210.937038 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -49.470 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: 55 Temperature: 1.250000 Total energy: -766.198250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.198250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.798250 (E_RNA) where: Base-Base interactions energy: -438.449 where: short stacking energy: -208.139 Base-Backbone interact. energy: -0.301 local terms energy: -205.047853 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -732.103904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.103904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.703904 (E_RNA) where: Base-Base interactions energy: -422.896 where: short stacking energy: -157.640 Base-Backbone interact. energy: 0.115 local terms energy: -186.923527 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: -122.400 (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: 55 Temperature: 1.350000 Total energy: -650.593334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.593334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.393334 (E_RNA) where: Base-Base interactions energy: -363.003 where: short stacking energy: -143.248 Base-Backbone interact. energy: 1.249 local terms energy: -182.639490 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -24.793 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: 56 Temperature: 0.900000 Total energy: -982.639168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.639168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.439168 (E_RNA) where: Base-Base interactions energy: -595.498 where: short stacking energy: -276.725 Base-Backbone interact. energy: 0.222 local terms energy: -281.162607 where: bonds (distance) C4'-P energy: -55.925 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -78.718 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -924.020436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.020436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.820436 (E_RNA) where: Base-Base interactions energy: -543.877 where: short stacking energy: -240.021 Base-Backbone interact. energy: 0.833 local terms energy: -247.776557 where: bonds (distance) C4'-P energy: -56.748 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -59.800 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: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -890.147877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.147877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.147877 (E_RNA) where: Base-Base interactions energy: -496.991 where: short stacking energy: -217.780 Base-Backbone interact. energy: -1.233 local terms energy: -256.924432 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -60.144 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -58.361 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: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -867.273968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.273968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.273968 (E_RNA) where: Base-Base interactions energy: -468.666 where: short stacking energy: -219.735 Base-Backbone interact. energy: -0.297 local terms energy: -263.310540 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -60.269 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -61.776 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: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -864.270866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.270866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.470866 (E_RNA) where: Base-Base interactions energy: -495.009 where: short stacking energy: -219.681 Base-Backbone interact. energy: -1.328 local terms energy: -240.133492 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -64.639 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: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -790.959111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.959111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.359111 (E_RNA) where: Base-Base interactions energy: -445.703 where: short stacking energy: -192.042 Base-Backbone interact. energy: -0.951 local terms energy: -214.705401 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -32.681 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: 56 Temperature: 1.200000 Total energy: -789.043092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.043092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.043092 (E_RNA) where: Base-Base interactions energy: -437.950 where: short stacking energy: -194.116 Base-Backbone interact. energy: 0.700 local terms energy: -216.793294 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -37.662 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: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -756.260294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.260294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.060294 (E_RNA) where: Base-Base interactions energy: -422.624 where: short stacking energy: -175.105 Base-Backbone interact. energy: 1.114 local terms energy: -210.549493 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -36.819 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: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -774.535164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.535164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.335164 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -186.370 Base-Backbone interact. energy: -1.224 local terms energy: -207.387508 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -40.810 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: 56 Temperature: 1.350000 Total energy: -638.934430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.934430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.934430 (E_RNA) where: Base-Base interactions energy: -366.890 where: short stacking energy: -148.755 Base-Backbone interact. energy: -0.842 local terms energy: -163.201872 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -22.607 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: 57 Temperature: 0.900000 Total energy: -987.414109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.414109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.414109 (E_RNA) where: Base-Base interactions energy: -597.893 where: short stacking energy: -270.540 Base-Backbone interact. energy: -1.410 local terms energy: -280.111372 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -77.154 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: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -924.975300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.975300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.975300 (E_RNA) where: Base-Base interactions energy: -532.702 where: short stacking energy: -243.492 Base-Backbone interact. energy: -0.348 local terms energy: -256.924852 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -43.932 tors. eta vs tors. theta energy: -59.060 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: 57 Temperature: 1.000000 Total energy: -904.912496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.912496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.112496 (E_RNA) where: Base-Base interactions energy: -509.760 where: short stacking energy: -236.717 Base-Backbone interact. energy: -1.759 local terms energy: -256.592994 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -40.974 tors. eta vs tors. theta energy: -67.733 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: 57 Temperature: 1.050000 Total energy: -873.062322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.062322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.062322 (E_RNA) where: Base-Base interactions energy: -495.050 where: short stacking energy: -218.069 Base-Backbone interact. energy: -1.635 local terms energy: -250.377346 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -58.309 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -60.404 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: 57 Temperature: 1.100000 Total energy: -861.657750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.657750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.857750 (E_RNA) where: Base-Base interactions energy: -488.704 where: short stacking energy: -216.130 Base-Backbone interact. energy: -0.554 local terms energy: -235.598841 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -56.631 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: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -809.173460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.173460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.773460 (E_RNA) where: Base-Base interactions energy: -451.322 where: short stacking energy: -175.490 Base-Backbone interact. energy: 0.099 local terms energy: -226.550785 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -37.170 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: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -765.023922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.023922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.623922 (E_RNA) where: Base-Base interactions energy: -431.343 where: short stacking energy: -184.257 Base-Backbone interact. energy: -0.762 local terms energy: -201.519440 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -38.012 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: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -790.561800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.561800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.361800 (E_RNA) where: Base-Base interactions energy: -440.036 where: short stacking energy: -201.010 Base-Backbone interact. energy: -1.585 local terms energy: -215.741050 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.320 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: 57 Temperature: 1.300000 Total energy: -729.937754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.937754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.937754 (E_RNA) where: Base-Base interactions energy: -408.051 where: short stacking energy: -170.543 Base-Backbone interact. energy: 2.675 local terms energy: -198.561752 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -22.778 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: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -623.583513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.583513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.383513 (E_RNA) where: Base-Base interactions energy: -336.377 where: short stacking energy: -122.198 Base-Backbone interact. energy: -1.410 local terms energy: -170.596280 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -13.975 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: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1005.366845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.366845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.366845 (E_RNA) where: Base-Base interactions energy: -615.950 where: short stacking energy: -288.912 Base-Backbone interact. energy: -0.786 local terms energy: -280.630580 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -59.347 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -82.046 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: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -918.910309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.910309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.910309 (E_RNA) where: Base-Base interactions energy: -528.598 where: short stacking energy: -241.228 Base-Backbone interact. energy: -0.173 local terms energy: -255.139041 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -61.971 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: 58 Temperature: 1.000000 Total energy: -888.336259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.336259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.536259 (E_RNA) where: Base-Base interactions energy: -500.632 where: short stacking energy: -229.269 Base-Backbone interact. energy: -1.784 local terms energy: -249.119862 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -61.629 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: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -880.338913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.338913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.538913 (E_RNA) where: Base-Base interactions energy: -518.358 where: short stacking energy: -221.217 Base-Backbone interact. energy: 0.604 local terms energy: -234.785414 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -53.529 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: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -847.368364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.368364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.568364 (E_RNA) where: Base-Base interactions energy: -478.221 where: short stacking energy: -213.986 Base-Backbone interact. energy: -0.381 local terms energy: -231.966058 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -52.775 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: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -796.202429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.202429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.202429 (E_RNA) where: Base-Base interactions energy: -434.723 where: short stacking energy: -190.071 Base-Backbone interact. energy: 0.530 local terms energy: -227.010102 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -53.766 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -35.453 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: 58 Temperature: 1.200000 Total energy: -824.457989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.457989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.457989 (E_RNA) where: Base-Base interactions energy: -465.149 where: short stacking energy: -193.728 Base-Backbone interact. energy: -0.848 local terms energy: -223.461110 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -53.096 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: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -734.930411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.930411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.730411 (E_RNA) where: Base-Base interactions energy: -413.528 where: short stacking energy: -182.297 Base-Backbone interact. energy: 1.022 local terms energy: -198.223798 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -43.020 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: 58 Temperature: 1.300000 Total energy: -739.064100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.064100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.864100 (E_RNA) where: Base-Base interactions energy: -422.045 where: short stacking energy: -176.715 Base-Backbone interact. energy: -0.708 local terms energy: -183.111315 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -43.918 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: 58 Temperature: 1.350000 Total energy: -640.332079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.332079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.732079 (E_RNA) where: Base-Base interactions energy: -343.919 where: short stacking energy: -137.011 Base-Backbone interact. energy: -0.762 local terms energy: -184.050882 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -21.729 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: 59 Temperature: 0.900000 Total energy: -1009.598121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.598121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.198121 (E_RNA) where: Base-Base interactions energy: -617.644 where: short stacking energy: -285.312 Base-Backbone interact. energy: -0.157 local terms energy: -287.397552 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -80.591 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: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -911.627596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.627596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.627596 (E_RNA) where: Base-Base interactions energy: -526.889 where: short stacking energy: -249.175 Base-Backbone interact. energy: 0.223 local terms energy: -249.961302 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -70.504 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: 59 Temperature: 1.000000 Total energy: -897.612138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.612138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.412138 (E_RNA) where: Base-Base interactions energy: -513.048 where: short stacking energy: -237.129 Base-Backbone interact. energy: 0.756 local terms energy: -252.119965 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -61.259 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: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -878.861694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.861694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.661694 (E_RNA) where: Base-Base interactions energy: -526.787 where: short stacking energy: -235.987 Base-Backbone interact. energy: 2.142 local terms energy: -239.017124 where: bonds (distance) C4'-P energy: -55.743 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -61.245 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -856.931941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.931941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.131941 (E_RNA) where: Base-Base interactions energy: -494.937 where: short stacking energy: -216.900 Base-Backbone interact. energy: -0.770 local terms energy: -224.424952 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -57.713 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: 59 Temperature: 1.150000 Total energy: -850.712557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.712557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.912557 (E_RNA) where: Base-Base interactions energy: -478.570 where: short stacking energy: -215.061 Base-Backbone interact. energy: -0.407 local terms energy: -234.936232 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -55.013 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: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -818.282773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.282773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.282773 (E_RNA) where: Base-Base interactions energy: -459.889 where: short stacking energy: -185.315 Base-Backbone interact. energy: 0.222 local terms energy: -223.614964 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -47.603 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: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -737.802761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.802761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.002761 (E_RNA) where: Base-Base interactions energy: -413.175 where: short stacking energy: -174.626 Base-Backbone interact. energy: -1.019 local terms energy: -195.807889 where: bonds (distance) C4'-P energy: -52.258 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -36.438 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: 59 Temperature: 1.300000 Total energy: -743.157194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.157194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.157194 (E_RNA) where: Base-Base interactions energy: -421.867 where: short stacking energy: -151.924 Base-Backbone interact. energy: -2.685 local terms energy: -192.605372 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -30.540 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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -637.720359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.720359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.920359 (E_RNA) where: Base-Base interactions energy: -345.937 where: short stacking energy: -142.605 Base-Backbone interact. energy: 2.751 local terms energy: -184.734201 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -29.303 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: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1004.787885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.787885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.387885 (E_RNA) where: Base-Base interactions energy: -611.022 where: short stacking energy: -284.338 Base-Backbone interact. energy: -1.043 local terms energy: -288.323542 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -60.347 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -90.797 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: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -914.558804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.558804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.758804 (E_RNA) where: Base-Base interactions energy: -517.370 where: short stacking energy: -234.274 Base-Backbone interact. energy: -0.316 local terms energy: -260.072754 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -57.228 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: 60 Temperature: 1.000000 Total energy: -896.297585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.297585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.497585 (E_RNA) where: Base-Base interactions energy: -504.772 where: short stacking energy: -224.104 Base-Backbone interact. energy: -1.404 local terms energy: -253.321129 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -51.937 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: 60 Temperature: 1.050000 Total energy: -869.082288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.082288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.282288 (E_RNA) where: Base-Base interactions energy: -512.684 where: short stacking energy: -232.103 Base-Backbone interact. energy: -1.464 local terms energy: -227.134041 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -66.095 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: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -860.521589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.521589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.721589 (E_RNA) where: Base-Base interactions energy: -484.614 where: short stacking energy: -212.817 Base-Backbone interact. energy: -0.090 local terms energy: -239.016888 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -41.930 tors. eta vs tors. theta energy: -54.457 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: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -848.176373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.176373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.376373 (E_RNA) where: Base-Base interactions energy: -487.951 where: short stacking energy: -211.959 Base-Backbone interact. energy: -0.875 local terms energy: -222.550209 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -49.197 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: 60 Temperature: 1.200000 Total energy: -822.109183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.109183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.109183 (E_RNA) where: Base-Base interactions energy: -476.383 where: short stacking energy: -199.915 Base-Backbone interact. energy: -0.609 local terms energy: -219.117328 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -40.344 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: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -746.436462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.436462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.036462 (E_RNA) where: Base-Base interactions energy: -419.095 where: short stacking energy: -177.636 Base-Backbone interact. energy: -0.688 local terms energy: -195.253799 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -35.256 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: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -706.874462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.874462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.074462 (E_RNA) where: Base-Base interactions energy: -391.199 where: short stacking energy: -161.062 Base-Backbone interact. energy: -2.934 local terms energy: -193.941151 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: -118.800 (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: 60 Temperature: 1.350000 Total energy: -603.800990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.800990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.400990 (E_RNA) where: Base-Base interactions energy: -318.027 where: short stacking energy: -131.247 Base-Backbone interact. energy: -2.236 local terms energy: -179.138119 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -19.294 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: 61 Temperature: 0.900000 Total energy: -1004.152377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.152377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.952377 (E_RNA) where: Base-Base interactions energy: -605.283 where: short stacking energy: -275.375 Base-Backbone interact. energy: -0.540 local terms energy: -292.129097 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -60.041 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -83.178 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: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -905.183387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.183387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.383387 (E_RNA) where: Base-Base interactions energy: -524.249 where: short stacking energy: -235.807 Base-Backbone interact. energy: 0.038 local terms energy: -244.173203 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -57.358 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -53.755 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: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -908.565864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.565864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.565864 (E_RNA) where: Base-Base interactions energy: -501.053 where: short stacking energy: -224.470 Base-Backbone interact. energy: -0.253 local terms energy: -272.259893 where: bonds (distance) C4'-P energy: -60.572 bonds (distance) P-C4' energy: -50.982 flat angles C4'-P-C4' energy: -62.612 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -61.840 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: 61 Temperature: 1.050000 Total energy: -864.442505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.442505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.042505 (E_RNA) where: Base-Base interactions energy: -505.851 where: short stacking energy: -203.285 Base-Backbone interact. energy: 0.200 local terms energy: -236.391655 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -50.123 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: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -861.893555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.893555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.893555 (E_RNA) where: Base-Base interactions energy: -485.022 where: short stacking energy: -223.619 Base-Backbone interact. energy: -1.881 local terms energy: -239.990185 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -55.697 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: 61 Temperature: 1.150000 Total energy: -852.567360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.567360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.367360 (E_RNA) where: Base-Base interactions energy: -481.744 where: short stacking energy: -224.953 Base-Backbone interact. energy: -0.222 local terms energy: -237.401021 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -57.020 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: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -813.977250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.977250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.177250 (E_RNA) where: Base-Base interactions energy: -460.724 where: short stacking energy: -182.496 Base-Backbone interact. energy: -2.013 local terms energy: -214.440491 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -42.184 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: 61 Temperature: 1.250000 Total energy: -762.985565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.985565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.985565 (E_RNA) where: Base-Base interactions energy: -429.342 where: short stacking energy: -170.741 Base-Backbone interact. energy: -1.711 local terms energy: -205.932478 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -35.008 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: 61 Temperature: 1.300000 Total energy: -731.392194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.392194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.592194 (E_RNA) where: Base-Base interactions energy: -412.301 where: short stacking energy: -176.767 Base-Backbone interact. energy: -0.452 local terms energy: -190.839135 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -42.264 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: 61 Temperature: 1.350000 Total energy: -633.028049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.028049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.828049 (E_RNA) where: Base-Base interactions energy: -357.511 where: short stacking energy: -139.043 Base-Backbone interact. energy: 4.766 local terms energy: -165.083016 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -17.400 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: 62 Temperature: 0.900000 Total energy: -982.381645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.381645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.381645 (E_RNA) where: Base-Base interactions energy: -589.468 where: short stacking energy: -272.430 Base-Backbone interact. energy: -0.608 local terms energy: -284.305910 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -59.448 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -83.822 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: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -920.751243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.751243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.551243 (E_RNA) where: Base-Base interactions energy: -529.861 where: short stacking energy: -249.754 Base-Backbone interact. energy: 0.646 local terms energy: -258.336410 where: bonds (distance) C4'-P energy: -55.926 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -65.891 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: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -890.817733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.817733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.617733 (E_RNA) where: Base-Base interactions energy: -506.076 where: short stacking energy: -223.678 Base-Backbone interact. energy: 0.964 local terms energy: -252.504986 where: bonds (distance) C4'-P energy: -54.073 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -58.155 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -51.889 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: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -876.284494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.284494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.084494 (E_RNA) where: Base-Base interactions energy: -496.977 where: short stacking energy: -215.402 Base-Backbone interact. energy: -0.443 local terms energy: -245.664306 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -63.568 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: 62 Temperature: 1.100000 Total energy: -866.625720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.625720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.425720 (E_RNA) where: Base-Base interactions energy: -496.486 where: short stacking energy: -231.188 Base-Backbone interact. energy: -0.476 local terms energy: -236.463913 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -60.230 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -61.808 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: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -871.683895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.683895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.283895 (E_RNA) where: Base-Base interactions energy: -478.845 where: short stacking energy: -208.008 Base-Backbone interact. energy: -1.337 local terms energy: -260.102158 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -55.285 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: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -825.001221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.001221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.001221 (E_RNA) where: Base-Base interactions energy: -460.389 where: short stacking energy: -190.165 Base-Backbone interact. energy: -0.956 local terms energy: -228.656591 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -44.753 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: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -743.248480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.248480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.648480 (E_RNA) where: Base-Base interactions energy: -408.268 where: short stacking energy: -182.915 Base-Backbone interact. energy: -0.302 local terms energy: -205.078598 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -31.669 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: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -730.366472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.366472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.366472 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -178.031 Base-Backbone interact. energy: 0.815 local terms energy: -186.268857 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -38.391 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: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -629.537240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.537240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.737240 (E_RNA) where: Base-Base interactions energy: -344.935 where: short stacking energy: -132.611 Base-Backbone interact. energy: 0.301 local terms energy: -175.103488 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -22.688 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: 63 Temperature: 0.900000 Total energy: -995.534946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.534946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.334946 (E_RNA) where: Base-Base interactions energy: -605.922 where: short stacking energy: -286.215 Base-Backbone interact. energy: 1.169 local terms energy: -284.582009 where: bonds (distance) C4'-P energy: -57.755 bonds (distance) P-C4' energy: -54.146 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -81.319 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: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -915.130695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.130695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.130695 (E_RNA) where: Base-Base interactions energy: -535.615 where: short stacking energy: -241.967 Base-Backbone interact. energy: -1.911 local terms energy: -242.605292 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -57.697 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: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -907.852424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.852424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.052424 (E_RNA) where: Base-Base interactions energy: -529.439 where: short stacking energy: -229.200 Base-Backbone interact. energy: -1.430 local terms energy: -240.184034 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -25.000 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: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -895.164147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.164147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.364147 (E_RNA) where: Base-Base interactions energy: -507.684 where: short stacking energy: -218.824 Base-Backbone interact. energy: -1.594 local terms energy: -249.086242 where: bonds (distance) C4'-P energy: -53.727 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -55.668 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: 63 Temperature: 1.100000 Total energy: -856.820931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.820931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.420931 (E_RNA) where: Base-Base interactions energy: -491.087 where: short stacking energy: -212.171 Base-Backbone interact. energy: -0.125 local terms energy: -234.208786 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -61.131 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: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -836.908444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.908444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.908444 (E_RNA) where: Base-Base interactions energy: -487.408 where: short stacking energy: -204.377 Base-Backbone interact. energy: 0.145 local terms energy: -214.645193 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -38.629 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: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -860.066610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.066610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.066610 (E_RNA) where: Base-Base interactions energy: -481.987 where: short stacking energy: -215.571 Base-Backbone interact. energy: 0.844 local terms energy: -243.923672 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -58.453 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: 63 Temperature: 1.250000 Total energy: -762.163728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.163728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.363728 (E_RNA) where: Base-Base interactions energy: -416.314 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.997 local terms energy: -217.053188 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -34.854 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: 63 Temperature: 1.300000 Total energy: -718.595429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.595429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.595429 (E_RNA) where: Base-Base interactions energy: -425.728 where: short stacking energy: -176.631 Base-Backbone interact. energy: 0.271 local terms energy: -167.139006 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -41.523 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: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -634.908814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.908814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.908814 (E_RNA) where: Base-Base interactions energy: -339.219 where: short stacking energy: -135.756 Base-Backbone interact. energy: 4.431 local terms energy: -192.120481 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -31.972 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: 64 Temperature: 0.900000 Total energy: -990.300749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.300749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.700749 (E_RNA) where: Base-Base interactions energy: -608.966 where: short stacking energy: -288.003 Base-Backbone interact. energy: -0.627 local terms energy: -278.108060 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -57.280 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -83.339 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: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -926.704967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.704967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.104967 (E_RNA) where: Base-Base interactions energy: -542.521 where: short stacking energy: -270.331 Base-Backbone interact. energy: 0.300 local terms energy: -254.884327 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -72.844 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: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -895.186752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.186752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.186752 (E_RNA) where: Base-Base interactions energy: -514.557 where: short stacking energy: -232.549 Base-Backbone interact. energy: -1.907 local terms energy: -243.722235 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -56.714 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: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -865.672193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.672193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.872193 (E_RNA) where: Base-Base interactions energy: -487.362 where: short stacking energy: -217.460 Base-Backbone interact. energy: -0.719 local terms energy: -240.791040 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -56.594 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: 64 Temperature: 1.100000 Total energy: -864.467151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.467151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.267151 (E_RNA) where: Base-Base interactions energy: -492.732 where: short stacking energy: -213.492 Base-Backbone interact. energy: -0.609 local terms energy: -237.926163 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -53.191 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: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -871.019137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.019137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.019137 (E_RNA) where: Base-Base interactions energy: -504.768 where: short stacking energy: -219.259 Base-Backbone interact. energy: -0.351 local terms energy: -230.900566 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -52.592 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: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -814.036628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.036628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.036628 (E_RNA) where: Base-Base interactions energy: -448.984 where: short stacking energy: -186.663 Base-Backbone interact. energy: 0.002 local terms energy: -230.054712 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -51.541 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: 64 Temperature: 1.250000 Total energy: -771.173450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.173450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.573450 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -188.274 Base-Backbone interact. energy: -0.644 local terms energy: -210.497317 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -48.819 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: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -724.149520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.149520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.549520 (E_RNA) where: Base-Base interactions energy: -383.862 where: short stacking energy: -156.859 Base-Backbone interact. energy: -2.046 local terms energy: -208.640966 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -35.283 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: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -637.269433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.269433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.069433 (E_RNA) where: Base-Base interactions energy: -354.331 where: short stacking energy: -130.411 Base-Backbone interact. energy: 4.202 local terms energy: -171.940875 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -25.033 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: 65 Temperature: 0.900000 Total energy: -975.728285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.728285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.528285 (E_RNA) where: Base-Base interactions energy: -603.778 where: short stacking energy: -267.136 Base-Backbone interact. energy: -0.981 local terms energy: -264.769465 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -60.173 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -74.083 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -937.524217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.524217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.524217 (E_RNA) where: Base-Base interactions energy: -548.921 where: short stacking energy: -241.043 Base-Backbone interact. energy: 0.523 local terms energy: -254.125408 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -60.137 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -60.695 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: 65 Temperature: 1.000000 Total energy: -924.335992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.335992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.535992 (E_RNA) where: Base-Base interactions energy: -526.762 where: short stacking energy: -229.839 Base-Backbone interact. energy: -0.227 local terms energy: -260.547661 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -58.005 flat angles C4'-P-C4' energy: -60.136 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -56.833 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: 65 Temperature: 1.050000 Total energy: -876.546421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.546421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.746421 (E_RNA) where: Base-Base interactions energy: -500.895 where: short stacking energy: -218.277 Base-Backbone interact. energy: -0.741 local terms energy: -247.110637 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -67.851 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: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -853.150228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.150228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.950228 (E_RNA) where: Base-Base interactions energy: -464.542 where: short stacking energy: -213.650 Base-Backbone interact. energy: -0.661 local terms energy: -254.746964 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -58.040 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -58.589 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -814.355360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.355360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.155360 (E_RNA) where: Base-Base interactions energy: -463.197 where: short stacking energy: -196.054 Base-Backbone interact. energy: 0.048 local terms energy: -218.007202 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -43.572 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: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -839.988780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.988780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.188780 (E_RNA) where: Base-Base interactions energy: -495.777 where: short stacking energy: -198.531 Base-Backbone interact. energy: 0.218 local terms energy: -207.629197 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -39.086 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: 65 Temperature: 1.250000 Total energy: -798.411433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.411433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.011433 (E_RNA) where: Base-Base interactions energy: -449.702 where: short stacking energy: -189.303 Base-Backbone interact. energy: 0.619 local terms energy: -217.928130 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -47.274 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: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -750.131887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.131887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.331887 (E_RNA) where: Base-Base interactions energy: -414.850 where: short stacking energy: -171.832 Base-Backbone interact. energy: -2.272 local terms energy: -205.210195 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -37.930 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: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -647.574495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.574495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.974495 (E_RNA) where: Base-Base interactions energy: -357.316 where: short stacking energy: -158.622 Base-Backbone interact. energy: 5.726 local terms energy: -202.385375 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -28.984 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: 66 Temperature: 0.900000 Total energy: -961.049455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.049455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.049455 (E_RNA) where: Base-Base interactions energy: -580.829 where: short stacking energy: -256.543 Base-Backbone interact. energy: -1.739 local terms energy: -270.482136 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -58.838 flat angles P-C4'-P energy: -44.979 tors. eta vs tors. theta energy: -66.204 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: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -936.326523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.326523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.926523 (E_RNA) where: Base-Base interactions energy: -552.315 where: short stacking energy: -242.168 Base-Backbone interact. energy: -0.553 local terms energy: -252.057713 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -65.263 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: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -926.122519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.122519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.722519 (E_RNA) where: Base-Base interactions energy: -536.191 where: short stacking energy: -258.066 Base-Backbone interact. energy: -0.113 local terms energy: -258.418932 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -68.057 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: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -894.062326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.062326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.662326 (E_RNA) where: Base-Base interactions energy: -511.765 where: short stacking energy: -234.337 Base-Backbone interact. energy: -0.405 local terms energy: -250.492409 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -63.133 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: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -870.425583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.425583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.625583 (E_RNA) where: Base-Base interactions energy: -496.998 where: short stacking energy: -206.209 Base-Backbone interact. energy: -1.017 local terms energy: -235.611049 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -48.006 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: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -853.324178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.324178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.924178 (E_RNA) where: Base-Base interactions energy: -491.260 where: short stacking energy: -209.262 Base-Backbone interact. energy: -0.726 local terms energy: -229.937636 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -52.677 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: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -791.840508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.840508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.040508 (E_RNA) where: Base-Base interactions energy: -454.574 where: short stacking energy: -197.988 Base-Backbone interact. energy: 0.067 local terms energy: -209.533810 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -53.178 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: 66 Temperature: 1.250000 Total energy: -818.570902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.570902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.370902 (E_RNA) where: Base-Base interactions energy: -468.389 where: short stacking energy: -191.182 Base-Backbone interact. energy: 0.220 local terms energy: -217.201963 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -50.244 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: 66 Temperature: 1.300000 Total energy: -758.593591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.593591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.393591 (E_RNA) where: Base-Base interactions energy: -443.648 where: short stacking energy: -185.461 Base-Backbone interact. energy: 1.748 local terms energy: -192.493055 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -39.636 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: 66 Temperature: 1.350000 Total energy: -666.966272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.966272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.166272 (E_RNA) where: Base-Base interactions energy: -384.076 where: short stacking energy: -142.020 Base-Backbone interact. energy: -2.418 local terms energy: -170.672189 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -25.438 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: 67 Temperature: 0.900000 Total energy: -972.302230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.302230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.502230 (E_RNA) where: Base-Base interactions energy: -596.383 where: short stacking energy: -268.269 Base-Backbone interact. energy: -0.716 local terms energy: -274.402705 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -57.954 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -74.724 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: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -948.877215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.877215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.877215 (E_RNA) where: Base-Base interactions energy: -527.145 where: short stacking energy: -239.243 Base-Backbone interact. energy: -1.728 local terms energy: -285.004827 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -61.598 flat angles C4'-P-C4' energy: -58.509 flat angles P-C4'-P energy: -44.775 tors. eta vs tors. theta energy: -67.651 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: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -904.153729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.153729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.953729 (E_RNA) where: Base-Base interactions energy: -511.353 where: short stacking energy: -223.051 Base-Backbone interact. energy: -0.245 local terms energy: -259.355211 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -62.530 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -61.115 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: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -909.444387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.444387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.444387 (E_RNA) where: Base-Base interactions energy: -519.699 where: short stacking energy: -226.935 Base-Backbone interact. energy: -0.453 local terms energy: -254.292414 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -60.626 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: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -879.592476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.592476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.592476 (E_RNA) where: Base-Base interactions energy: -525.190 where: short stacking energy: -242.531 Base-Backbone interact. energy: -1.551 local terms energy: -217.851271 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -63.764 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: 67 Temperature: 1.150000 Total energy: -824.209840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.209840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.609840 (E_RNA) where: Base-Base interactions energy: -461.308 where: short stacking energy: -202.761 Base-Backbone interact. energy: -0.960 local terms energy: -232.341697 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -49.710 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: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -824.837059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.837059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.637059 (E_RNA) where: Base-Base interactions energy: -473.935 where: short stacking energy: -198.500 Base-Backbone interact. energy: -0.824 local terms energy: -216.877961 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -52.631 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -46.935 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: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -776.041669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.041669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.841669 (E_RNA) where: Base-Base interactions energy: -434.337 where: short stacking energy: -192.959 Base-Backbone interact. energy: 0.876 local terms energy: -209.380018 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -42.538 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: 67 Temperature: 1.300000 Total energy: -722.136186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.136186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.736186 (E_RNA) where: Base-Base interactions energy: -398.654 where: short stacking energy: -175.578 Base-Backbone interact. energy: -1.485 local terms energy: -190.597280 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -35.172 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: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -660.153154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.153154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.953154 (E_RNA) where: Base-Base interactions energy: -383.118 where: short stacking energy: -151.981 Base-Backbone interact. energy: -1.329 local terms energy: -169.505902 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -27.817 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: 68 Temperature: 0.900000 Total energy: -963.420804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.420804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.220804 (E_RNA) where: Base-Base interactions energy: -587.109 where: short stacking energy: -266.622 Base-Backbone interact. energy: -0.438 local terms energy: -269.674283 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -58.838 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -78.827 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: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -924.187928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.187928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.587928 (E_RNA) where: Base-Base interactions energy: -537.583 where: short stacking energy: -249.751 Base-Backbone interact. energy: -1.491 local terms energy: -255.513941 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -61.087 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: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -919.397359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.397359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.597359 (E_RNA) where: Base-Base interactions energy: -533.967 where: short stacking energy: -231.771 Base-Backbone interact. energy: -0.846 local terms energy: -247.784273 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -56.516 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -61.440 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: 68 Temperature: 1.050000 Total energy: -879.812399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.812399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.012399 (E_RNA) where: Base-Base interactions energy: -497.082 where: short stacking energy: -224.607 Base-Backbone interact. energy: -0.335 local terms energy: -245.594890 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -61.850 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: 68 Temperature: 1.100000 Total energy: -889.102389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.102389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.902389 (E_RNA) where: Base-Base interactions energy: -516.942 where: short stacking energy: -217.999 Base-Backbone interact. energy: -0.500 local terms energy: -238.460654 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -60.351 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: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -854.683829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.683829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.683829 (E_RNA) where: Base-Base interactions energy: -478.253 where: short stacking energy: -207.740 Base-Backbone interact. energy: 0.949 local terms energy: -242.380091 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -57.881 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -57.764 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: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -828.403907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.403907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.603907 (E_RNA) where: Base-Base interactions energy: -463.149 where: short stacking energy: -197.310 Base-Backbone interact. energy: -0.537 local terms energy: -227.917719 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -56.933 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -49.269 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: 68 Temperature: 1.250000 Total energy: -801.678205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.678205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.278205 (E_RNA) where: Base-Base interactions energy: -443.617 where: short stacking energy: -191.997 Base-Backbone interact. energy: -0.566 local terms energy: -226.094682 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -49.007 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: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -724.503747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.503747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.703747 (E_RNA) where: Base-Base interactions energy: -400.661 where: short stacking energy: -157.589 Base-Backbone interact. energy: 0.221 local terms energy: -196.263914 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -26.338 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: 68 Temperature: 1.350000 Total energy: -652.419709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.419709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.419709 (E_RNA) where: Base-Base interactions energy: -363.228 where: short stacking energy: -159.300 Base-Backbone interact. energy: -1.711 local terms energy: -179.481121 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -25.235 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: 69 Temperature: 0.900000 Total energy: -971.755231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.755231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.555231 (E_RNA) where: Base-Base interactions energy: -591.019 where: short stacking energy: -281.705 Base-Backbone interact. energy: -0.787 local terms energy: -273.749615 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -58.430 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -77.577 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: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -936.541004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.541004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.741004 (E_RNA) where: Base-Base interactions energy: -538.123 where: short stacking energy: -227.179 Base-Backbone interact. energy: -0.205 local terms energy: -261.412360 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -57.190 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -58.058 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: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -906.772053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.772053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.972053 (E_RNA) where: Base-Base interactions energy: -530.582 where: short stacking energy: -241.183 Base-Backbone interact. energy: -1.347 local terms energy: -238.042901 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -57.809 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: 69 Temperature: 1.050000 Total energy: -901.080600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.080600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.280600 (E_RNA) where: Base-Base interactions energy: -504.777 where: short stacking energy: -228.087 Base-Backbone interact. energy: 1.114 local terms energy: -260.617310 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -41.738 tors. eta vs tors. theta energy: -60.721 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: 69 Temperature: 1.100000 Total energy: -860.152935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.152935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.952935 (E_RNA) where: Base-Base interactions energy: -478.623 where: short stacking energy: -212.802 Base-Backbone interact. energy: -1.106 local terms energy: -247.223313 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -58.850 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: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -814.424942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.424942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.224942 (E_RNA) where: Base-Base interactions energy: -475.679 where: short stacking energy: -210.557 Base-Backbone interact. energy: 1.086 local terms energy: -206.632425 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -52.563 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: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -802.632453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.632453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.432453 (E_RNA) where: Base-Base interactions energy: -447.289 where: short stacking energy: -199.818 Base-Backbone interact. energy: -0.813 local terms energy: -221.330765 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -48.356 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: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -772.063843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.063843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.063843 (E_RNA) where: Base-Base interactions energy: -434.017 where: short stacking energy: -180.518 Base-Backbone interact. energy: 0.078 local terms energy: -212.124587 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -38.316 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: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -718.426688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.426688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.226688 (E_RNA) where: Base-Base interactions energy: -401.451 where: short stacking energy: -172.702 Base-Backbone interact. energy: -1.440 local terms energy: -191.335683 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -48.360 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: 69 Temperature: 1.350000 Total energy: -619.957870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.957870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.357870 (E_RNA) where: Base-Base interactions energy: -337.309 where: short stacking energy: -131.518 Base-Backbone interact. energy: 3.925 local terms energy: -165.974385 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -966.185117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.185117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.785117 (E_RNA) where: Base-Base interactions energy: -583.369 where: short stacking energy: -272.715 Base-Backbone interact. energy: 0.367 local terms energy: -278.782614 where: bonds (distance) C4'-P energy: -58.809 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -76.202 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: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -922.141841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.141841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.141841 (E_RNA) where: Base-Base interactions energy: -533.456 where: short stacking energy: -240.413 Base-Backbone interact. energy: -0.498 local terms energy: -253.187224 where: bonds (distance) C4'-P energy: -61.144 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -54.922 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: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -911.534881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.534881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.534881 (E_RNA) where: Base-Base interactions energy: -523.713 where: short stacking energy: -226.615 Base-Backbone interact. energy: -0.553 local terms energy: -252.268879 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -59.596 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -60.396 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: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -921.303090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.303090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.703090 (E_RNA) where: Base-Base interactions energy: -547.749 where: short stacking energy: -238.851 Base-Backbone interact. energy: 0.357 local terms energy: -244.311240 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -58.781 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: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -860.210072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.210072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.010072 (E_RNA) where: Base-Base interactions energy: -477.651 where: short stacking energy: -215.519 Base-Backbone interact. energy: -0.241 local terms energy: -249.117704 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -56.125 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -64.587 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: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -829.976263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.976263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.176263 (E_RNA) where: Base-Base interactions energy: -464.231 where: short stacking energy: -219.513 Base-Backbone interact. energy: 0.681 local terms energy: -238.626548 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -59.287 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -54.729 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: 70 Temperature: 1.200000 Total energy: -772.619278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.619278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.619278 (E_RNA) where: Base-Base interactions energy: -444.832 where: short stacking energy: -191.159 Base-Backbone interact. energy: 0.986 local terms energy: -202.772700 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -38.922 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: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -769.842987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.842987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.042987 (E_RNA) where: Base-Base interactions energy: -422.573 where: short stacking energy: -181.844 Base-Backbone interact. energy: 3.303 local terms energy: -222.772919 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -44.437 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: 70 Temperature: 1.300000 Total energy: -718.511353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.511353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.311353 (E_RNA) where: Base-Base interactions energy: -395.424 where: short stacking energy: -173.457 Base-Backbone interact. energy: 0.275 local terms energy: -208.163179 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -28.462 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: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -621.200833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.200833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.200833 (E_RNA) where: Base-Base interactions energy: -350.599 where: short stacking energy: -135.937 Base-Backbone interact. energy: 2.378 local terms energy: -164.979445 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -17.520 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: 71 Temperature: 0.900000 Total energy: -964.059945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.059945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.059945 (E_RNA) where: Base-Base interactions energy: -578.134 where: short stacking energy: -264.570 Base-Backbone interact. energy: -0.958 local terms energy: -276.967160 where: bonds (distance) C4'-P energy: -56.855 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -76.154 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: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -944.349667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.349667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.349667 (E_RNA) where: Base-Base interactions energy: -544.302 where: short stacking energy: -228.980 Base-Backbone interact. energy: -0.742 local terms energy: -264.305730 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -59.467 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: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -897.488518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.488518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.488518 (E_RNA) where: Base-Base interactions energy: -526.256 where: short stacking energy: -239.593 Base-Backbone interact. energy: -0.186 local terms energy: -236.046814 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -65.599 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: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -866.573867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.573867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.573867 (E_RNA) where: Base-Base interactions energy: -488.595 where: short stacking energy: -215.690 Base-Backbone interact. energy: -1.738 local terms energy: -241.240660 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -54.698 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: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -847.166918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.166918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.366918 (E_RNA) where: Base-Base interactions energy: -477.308 where: short stacking energy: -209.438 Base-Backbone interact. energy: -1.338 local terms energy: -231.720700 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -50.928 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: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -834.734949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.734949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.534949 (E_RNA) where: Base-Base interactions energy: -462.239 where: short stacking energy: -205.401 Base-Backbone interact. energy: -1.523 local terms energy: -237.772758 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -50.495 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: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -786.308278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.308278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.508278 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -204.106 Base-Backbone interact. energy: 1.468 local terms energy: -217.794568 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -44.607 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: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -740.025325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.025325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.425325 (E_RNA) where: Base-Base interactions energy: -420.898 where: short stacking energy: -163.250 Base-Backbone interact. energy: -1.406 local terms energy: -188.121078 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -34.319 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: 71 Temperature: 1.300000 Total energy: -759.841351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.841351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.641351 (E_RNA) where: Base-Base interactions energy: -423.154 where: short stacking energy: -172.782 Base-Backbone interact. energy: 1.995 local terms energy: -205.482899 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -43.611 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: 71 Temperature: 1.350000 Total energy: -634.031634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.031634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.831634 (E_RNA) where: Base-Base interactions energy: -347.745 where: short stacking energy: -149.792 Base-Backbone interact. energy: 2.415 local terms energy: -182.501164 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -27.317 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: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -946.235924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.235924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.435924 (E_RNA) where: Base-Base interactions energy: -555.520 where: short stacking energy: -237.458 Base-Backbone interact. energy: -3.185 local terms energy: -250.731387 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -58.525 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: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -946.896427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.896427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.696427 (E_RNA) where: Base-Base interactions energy: -569.066 where: short stacking energy: -257.714 Base-Backbone interact. energy: -0.174 local terms energy: -271.456917 where: bonds (distance) C4'-P energy: -52.785 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -74.406 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: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -915.625459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.625459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.025459 (E_RNA) where: Base-Base interactions energy: -531.249 where: short stacking energy: -250.851 Base-Backbone interact. energy: -0.384 local terms energy: -254.392878 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -68.629 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: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -878.367224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.367224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.367224 (E_RNA) where: Base-Base interactions energy: -489.214 where: short stacking energy: -209.037 Base-Backbone interact. energy: -1.553 local terms energy: -252.600924 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -60.622 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -55.740 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: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -860.368657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.368657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.368657 (E_RNA) where: Base-Base interactions energy: -499.724 where: short stacking energy: -209.870 Base-Backbone interact. energy: -1.086 local terms energy: -224.557866 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -53.816 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: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -849.569953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.569953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.169953 (E_RNA) where: Base-Base interactions energy: -492.611 where: short stacking energy: -212.260 Base-Backbone interact. energy: -0.417 local terms energy: -225.142163 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -55.847 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: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -798.785513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.785513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.585513 (E_RNA) where: Base-Base interactions energy: -455.436 where: short stacking energy: -189.604 Base-Backbone interact. energy: 0.167 local terms energy: -210.315916 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -37.826 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: 72 Temperature: 1.250000 Total energy: -735.661828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.661828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.461828 (E_RNA) where: Base-Base interactions energy: -424.020 where: short stacking energy: -166.913 Base-Backbone interact. energy: 2.332 local terms energy: -180.773997 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -38.576 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: 72 Temperature: 1.300000 Total energy: -770.061006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.061006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.061006 (E_RNA) where: Base-Base interactions energy: -414.710 where: short stacking energy: -175.447 Base-Backbone interact. energy: -0.045 local terms energy: -220.306482 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -45.172 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: 72 Temperature: 1.350000 Total energy: -648.402308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.402308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.202308 (E_RNA) where: Base-Base interactions energy: -362.544 where: short stacking energy: -152.454 Base-Backbone interact. energy: 0.422 local terms energy: -171.081056 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -31.243 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: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -936.760811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.760811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.960811 (E_RNA) where: Base-Base interactions energy: -546.382 where: short stacking energy: -236.270 Base-Backbone interact. energy: -0.350 local terms energy: -253.228262 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -55.670 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -42.700 tors. eta vs tors. theta energy: -53.871 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: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -956.467025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.467025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.267025 (E_RNA) where: Base-Base interactions energy: -591.151 where: short stacking energy: -268.792 Base-Backbone interact. energy: -0.741 local terms energy: -258.375197 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -73.739 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: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -930.612669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.612669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.012669 (E_RNA) where: Base-Base interactions energy: -542.099 where: short stacking energy: -226.791 Base-Backbone interact. energy: -0.693 local terms energy: -258.220397 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -66.976 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: 73 Temperature: 1.050000 Total energy: -899.124188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.124188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.124188 (E_RNA) where: Base-Base interactions energy: -505.200 where: short stacking energy: -239.066 Base-Backbone interact. energy: 0.127 local terms energy: -259.050958 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -62.924 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -67.528 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: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -871.012857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.012857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.012857 (E_RNA) where: Base-Base interactions energy: -501.170 where: short stacking energy: -221.428 Base-Backbone interact. energy: -0.689 local terms energy: -234.153520 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -56.170 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: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -828.733423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.733423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.733423 (E_RNA) where: Base-Base interactions energy: -465.609 where: short stacking energy: -188.534 Base-Backbone interact. energy: -0.908 local terms energy: -227.215952 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -46.714 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: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -805.858005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.858005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.058005 (E_RNA) where: Base-Base interactions energy: -434.364 where: short stacking energy: -177.116 Base-Backbone interact. energy: 0.446 local terms energy: -235.140106 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -37.997 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: 73 Temperature: 1.250000 Total energy: -785.101039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.101039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.301039 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -197.044 Base-Backbone interact. energy: -1.431 local terms energy: -208.367562 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -43.688 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: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -709.708514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.708514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.708514 (E_RNA) where: Base-Base interactions energy: -388.521 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.497 local terms energy: -194.690402 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -35.028 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: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -650.173659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.173659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.973659 (E_RNA) where: Base-Base interactions energy: -345.664 where: short stacking energy: -144.209 Base-Backbone interact. energy: 0.483 local terms energy: -198.792295 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -34.882 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: 74 Temperature: 0.900000 Total energy: -983.013675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.013675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.013675 (E_RNA) where: Base-Base interactions energy: -596.170 where: short stacking energy: -262.840 Base-Backbone interact. energy: -1.092 local terms energy: -277.751889 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -63.152 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -76.652 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: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -937.016654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.016654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.016654 (E_RNA) where: Base-Base interactions energy: -552.957 where: short stacking energy: -230.469 Base-Backbone interact. energy: 0.656 local terms energy: -249.716059 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -62.130 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -55.177 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: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -922.812392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.812392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.412392 (E_RNA) where: Base-Base interactions energy: -547.120 where: short stacking energy: -229.808 Base-Backbone interact. energy: -0.418 local terms energy: -243.874229 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -64.312 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: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -898.942423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.942423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.742423 (E_RNA) where: Base-Base interactions energy: -510.274 where: short stacking energy: -230.119 Base-Backbone interact. energy: -0.808 local terms energy: -254.660395 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -58.542 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -56.840 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: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -857.279441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.279441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.079441 (E_RNA) where: Base-Base interactions energy: -485.744 where: short stacking energy: -211.814 Base-Backbone interact. energy: -1.848 local terms energy: -236.487783 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -55.843 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: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -844.418857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.418857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.818857 (E_RNA) where: Base-Base interactions energy: -483.091 where: short stacking energy: -212.590 Base-Backbone interact. energy: -0.539 local terms energy: -231.188530 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -41.470 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: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -808.096925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.096925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.896925 (E_RNA) where: Base-Base interactions energy: -456.807 where: short stacking energy: -196.901 Base-Backbone interact. energy: 3.872 local terms energy: -221.961601 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -46.048 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: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -787.174889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.174889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.974889 (E_RNA) where: Base-Base interactions energy: -430.915 where: short stacking energy: -193.009 Base-Backbone interact. energy: 1.211 local terms energy: -224.271036 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -46.236 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: 74 Temperature: 1.300000 Total energy: -719.888184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.888184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.888184 (E_RNA) where: Base-Base interactions energy: -391.990 where: short stacking energy: -165.459 Base-Backbone interact. energy: 3.304 local terms energy: -205.202028 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -33.476 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: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -644.614305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.614305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.014305 (E_RNA) where: Base-Base interactions energy: -350.692 where: short stacking energy: -143.972 Base-Backbone interact. energy: 1.593 local terms energy: -183.915489 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -32.887 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: 75 Temperature: 0.900000 Total energy: -998.723056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.723056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.323056 (E_RNA) where: Base-Base interactions energy: -615.989 where: short stacking energy: -285.541 Base-Backbone interact. energy: -0.771 local terms energy: -277.562988 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -60.353 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -79.384 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: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -948.958506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.958506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.358506 (E_RNA) where: Base-Base interactions energy: -562.280 where: short stacking energy: -251.817 Base-Backbone interact. energy: -0.641 local terms energy: -256.437954 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -59.253 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -64.011 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: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -927.965221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.965221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.165221 (E_RNA) where: Base-Base interactions energy: -539.688 where: short stacking energy: -230.485 Base-Backbone interact. energy: 0.166 local terms energy: -251.642786 where: bonds (distance) C4'-P energy: -59.878 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -55.556 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: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -889.856083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.856083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.856083 (E_RNA) where: Base-Base interactions energy: -504.648 where: short stacking energy: -216.753 Base-Backbone interact. energy: -0.446 local terms energy: -249.762588 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -56.742 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: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -841.661302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.661302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.261302 (E_RNA) where: Base-Base interactions energy: -472.304 where: short stacking energy: -211.799 Base-Backbone interact. energy: -1.578 local terms energy: -236.379539 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -52.527 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: 75 Temperature: 1.150000 Total energy: -819.338351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.338351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.938351 (E_RNA) where: Base-Base interactions energy: -475.041 where: short stacking energy: -202.321 Base-Backbone interact. energy: -0.784 local terms energy: -212.113045 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -39.857 tors. eta vs tors. theta energy: -51.961 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: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -787.746509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.746509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.746509 (E_RNA) where: Base-Base interactions energy: -451.848 where: short stacking energy: -186.105 Base-Backbone interact. energy: -0.968 local terms energy: -199.931230 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -47.765 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: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -772.792894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.792894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.392894 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -181.589 Base-Backbone interact. energy: 0.132 local terms energy: -221.245566 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -42.601 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: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -722.241308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.241308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.241308 (E_RNA) where: Base-Base interactions energy: -411.181 where: short stacking energy: -159.461 Base-Backbone interact. energy: 1.628 local terms energy: -186.688239 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -36.598 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: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -682.274288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.274288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.674288 (E_RNA) where: Base-Base interactions energy: -361.623 where: short stacking energy: -152.588 Base-Backbone interact. energy: 1.441 local terms energy: -210.491932 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -27.614 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: 76 Temperature: 0.900000 Total energy: -990.050428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.050428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.650428 (E_RNA) where: Base-Base interactions energy: -605.456 where: short stacking energy: -281.804 Base-Backbone interact. energy: -0.342 local terms energy: -279.852330 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -43.600 tors. eta vs tors. theta energy: -77.630 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: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -935.393055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.393055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.793055 (E_RNA) where: Base-Base interactions energy: -544.480 where: short stacking energy: -234.879 Base-Backbone interact. energy: 0.045 local terms energy: -261.357473 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -61.397 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -58.603 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: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -916.805624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.805624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.605624 (E_RNA) where: Base-Base interactions energy: -532.982 where: short stacking energy: -241.464 Base-Backbone interact. energy: -1.086 local terms energy: -249.537663 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -53.878 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -59.554 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: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -909.538897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.538897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.738897 (E_RNA) where: Base-Base interactions energy: -525.029 where: short stacking energy: -231.729 Base-Backbone interact. energy: -0.407 local terms energy: -247.302876 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -63.227 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: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -849.984813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.984813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.984813 (E_RNA) where: Base-Base interactions energy: -482.196 where: short stacking energy: -214.422 Base-Backbone interact. energy: 0.419 local terms energy: -233.207669 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -54.843 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: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -812.444339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.444339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.244339 (E_RNA) where: Base-Base interactions energy: -457.974 where: short stacking energy: -188.636 Base-Backbone interact. energy: 1.375 local terms energy: -222.645865 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -48.480 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -801.512376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.512376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.712376 (E_RNA) where: Base-Base interactions energy: -441.004 where: short stacking energy: -197.634 Base-Backbone interact. energy: -1.574 local terms energy: -222.133660 where: bonds (distance) C4'-P energy: -54.261 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -46.896 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: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -788.579336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.579336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.379336 (E_RNA) where: Base-Base interactions energy: -451.115 where: short stacking energy: -187.372 Base-Backbone interact. energy: -0.360 local terms energy: -203.903907 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -46.331 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: 76 Temperature: 1.300000 Total energy: -730.004151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.004151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.004151 (E_RNA) where: Base-Base interactions energy: -411.684 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.584 local terms energy: -191.736626 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -35.285 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: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -639.039398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.039398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.239398 (E_RNA) where: Base-Base interactions energy: -355.695 where: short stacking energy: -149.725 Base-Backbone interact. energy: 0.206 local terms energy: -182.750299 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -34.782 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: 77 Temperature: 0.900000 Total energy: -983.804776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.804776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.404776 (E_RNA) where: Base-Base interactions energy: -591.167 where: short stacking energy: -274.346 Base-Backbone interact. energy: 3.501 local terms energy: -291.738797 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -60.719 flat angles C4'-P-C4' energy: -59.265 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -80.826 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: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -949.236410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.236410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.636410 (E_RNA) where: Base-Base interactions energy: -562.214 where: short stacking energy: -254.365 Base-Backbone interact. energy: -0.516 local terms energy: -256.905636 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -64.743 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: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -911.091552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.091552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.291552 (E_RNA) where: Base-Base interactions energy: -523.647 where: short stacking energy: -238.721 Base-Backbone interact. energy: 1.148 local terms energy: -251.792837 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -56.393 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: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -888.346744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.346744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.146744 (E_RNA) where: Base-Base interactions energy: -501.298 where: short stacking energy: -231.986 Base-Backbone interact. energy: -2.527 local terms energy: -251.321566 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -43.660 tors. eta vs tors. theta energy: -67.252 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: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -853.075900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.075900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.075900 (E_RNA) where: Base-Base interactions energy: -490.936 where: short stacking energy: -217.739 Base-Backbone interact. energy: -0.796 local terms energy: -226.344158 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -55.684 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: 77 Temperature: 1.150000 Total energy: -810.628859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.628859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.828859 (E_RNA) where: Base-Base interactions energy: -445.810 where: short stacking energy: -178.736 Base-Backbone interact. energy: -1.781 local terms energy: -226.238130 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -42.698 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: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -805.300772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.300772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.300772 (E_RNA) where: Base-Base interactions energy: -452.618 where: short stacking energy: -183.373 Base-Backbone interact. energy: -0.192 local terms energy: -217.490026 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -44.311 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: 77 Temperature: 1.250000 Total energy: -787.923319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.923319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.723319 (E_RNA) where: Base-Base interactions energy: -453.726 where: short stacking energy: -193.307 Base-Backbone interact. energy: -1.241 local terms energy: -199.756041 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -49.879 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: 77 Temperature: 1.300000 Total energy: -705.324325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.324325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.524325 (E_RNA) where: Base-Base interactions energy: -400.004 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.997 local terms energy: -176.523349 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -31.145 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: 77 Temperature: 1.350000 Total energy: -634.935351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.935351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.735351 (E_RNA) where: Base-Base interactions energy: -338.505 where: short stacking energy: -138.573 Base-Backbone interact. energy: 2.078 local terms energy: -192.308296 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -23.917 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: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -990.101069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.101069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.901069 (E_RNA) where: Base-Base interactions energy: -601.357 where: short stacking energy: -273.100 Base-Backbone interact. energy: -0.301 local terms energy: -282.242501 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -66.794 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -82.444 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: 78 Temperature: 0.950000 Total energy: -948.594242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.594242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.994242 (E_RNA) where: Base-Base interactions energy: -557.225 where: short stacking energy: -232.146 Base-Backbone interact. energy: 0.131 local terms energy: -261.899876 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -63.730 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: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -901.365043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.365043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.565043 (E_RNA) where: Base-Base interactions energy: -505.300 where: short stacking energy: -230.827 Base-Backbone interact. energy: 0.485 local terms energy: -259.750443 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -46.235 tors. eta vs tors. theta energy: -57.891 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: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -894.704640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.704640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.904640 (E_RNA) where: Base-Base interactions energy: -531.252 where: short stacking energy: -228.678 Base-Backbone interact. energy: 1.062 local terms energy: -227.713742 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -55.558 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: 78 Temperature: 1.100000 Total energy: -869.668148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.668148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.468148 (E_RNA) where: Base-Base interactions energy: -489.892 where: short stacking energy: -212.365 Base-Backbone interact. energy: 0.709 local terms energy: -247.284791 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -61.411 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: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -816.969986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.969986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.969986 (E_RNA) where: Base-Base interactions energy: -460.486 where: short stacking energy: -208.057 Base-Backbone interact. energy: 0.710 local terms energy: -222.194206 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -51.624 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: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -811.581999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.581999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.781999 (E_RNA) where: Base-Base interactions energy: -443.497 where: short stacking energy: -187.425 Base-Backbone interact. energy: 2.041 local terms energy: -233.326859 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -44.660 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: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -815.071977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.071977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.071977 (E_RNA) where: Base-Base interactions energy: -466.923 where: short stacking energy: -204.614 Base-Backbone interact. energy: -0.914 local terms energy: -212.234432 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -44.786 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: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -722.461856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.461856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.261856 (E_RNA) where: Base-Base interactions energy: -408.760 where: short stacking energy: -173.543 Base-Backbone interact. energy: -1.260 local terms energy: -188.241577 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -38.360 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: 78 Temperature: 1.350000 Total energy: -602.385988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.385988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.185988 (E_RNA) where: Base-Base interactions energy: -321.792 where: short stacking energy: -126.316 Base-Backbone interact. energy: 2.041 local terms energy: -176.434552 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -988.777064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.777064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.377064 (E_RNA) where: Base-Base interactions energy: -594.677 where: short stacking energy: -283.737 Base-Backbone interact. energy: 1.006 local terms energy: -290.705663 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -63.114 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -79.795 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: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -928.764682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.764682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.564682 (E_RNA) where: Base-Base interactions energy: -546.880 where: short stacking energy: -240.447 Base-Backbone interact. energy: -1.213 local terms energy: -256.471865 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -60.517 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: 79 Temperature: 1.000000 Total energy: -873.599784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.599784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.399784 (E_RNA) where: Base-Base interactions energy: -495.565 where: short stacking energy: -222.096 Base-Backbone interact. energy: -0.901 local terms energy: -243.934213 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -56.157 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: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -873.611004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.611004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.811004 (E_RNA) where: Base-Base interactions energy: -500.336 where: short stacking energy: -219.766 Base-Backbone interact. energy: -0.127 local terms energy: -236.347985 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -59.320 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: 79 Temperature: 1.100000 Total energy: -887.435740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.435740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.635740 (E_RNA) where: Base-Base interactions energy: -516.767 where: short stacking energy: -222.654 Base-Backbone interact. energy: -0.905 local terms energy: -232.964443 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -69.028 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: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -831.007636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.007636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.207636 (E_RNA) where: Base-Base interactions energy: -468.311 where: short stacking energy: -205.038 Base-Backbone interact. energy: 2.339 local terms energy: -228.236084 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -50.144 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: 79 Temperature: 1.200000 Total energy: -797.280552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.280552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.480552 (E_RNA) where: Base-Base interactions energy: -424.300 where: short stacking energy: -184.388 Base-Backbone interact. energy: -0.435 local terms energy: -235.745716 where: bonds (distance) C4'-P energy: -53.200 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -49.239 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: 79 Temperature: 1.250000 Total energy: -784.819445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.819445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.819445 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -180.370 Base-Backbone interact. energy: -0.752 local terms energy: -218.566063 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -35.321 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: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -725.699842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.699842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.899842 (E_RNA) where: Base-Base interactions energy: -417.159 where: short stacking energy: -176.792 Base-Backbone interact. energy: -0.574 local terms energy: -189.166965 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -29.049 Dist. restrs. and SS energy: -118.800 (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: 79 Temperature: 1.350000 Total energy: -638.526339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.526339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.326339 (E_RNA) where: Base-Base interactions energy: -359.270 where: short stacking energy: -136.669 Base-Backbone interact. energy: -2.205 local terms energy: -170.851328 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -21.973 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: 80 Temperature: 0.900000 Total energy: -970.127359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.127359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.327359 (E_RNA) where: Base-Base interactions energy: -584.818 where: short stacking energy: -277.753 Base-Backbone interact. energy: -0.775 local terms energy: -283.733467 where: bonds (distance) C4'-P energy: -54.490 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -81.956 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -941.235127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.235127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.435127 (E_RNA) where: Base-Base interactions energy: -554.359 where: short stacking energy: -239.888 Base-Backbone interact. energy: -0.251 local terms energy: -258.825529 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -63.754 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -69.321 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: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -911.768650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.768650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.768650 (E_RNA) where: Base-Base interactions energy: -515.084 where: short stacking energy: -235.827 Base-Backbone interact. energy: -1.820 local terms energy: -259.865194 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -68.177 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: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -886.611600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.611600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.811600 (E_RNA) where: Base-Base interactions energy: -505.746 where: short stacking energy: -232.081 Base-Backbone interact. energy: -0.528 local terms energy: -243.537506 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -59.976 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: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -875.432966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.432966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.432966 (E_RNA) where: Base-Base interactions energy: -521.712 where: short stacking energy: -202.625 Base-Backbone interact. energy: -0.302 local terms energy: -218.418994 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -47.184 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: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -833.288251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.288251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.488251 (E_RNA) where: Base-Base interactions energy: -463.178 where: short stacking energy: -201.150 Base-Backbone interact. energy: -1.150 local terms energy: -232.159918 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -54.438 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: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -817.413130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.413130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.813130 (E_RNA) where: Base-Base interactions energy: -470.921 where: short stacking energy: -209.382 Base-Backbone interact. energy: 0.948 local terms energy: -217.839863 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -53.739 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: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -747.975709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.975709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.775709 (E_RNA) where: Base-Base interactions energy: -427.607 where: short stacking energy: -180.787 Base-Backbone interact. energy: -1.597 local terms energy: -185.571956 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -33.874 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: 80 Temperature: 1.300000 Total energy: -729.741171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.741171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.941171 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -186.208 Base-Backbone interact. energy: 4.325 local terms energy: -190.361416 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -41.150 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: 80 Temperature: 1.350000 Total energy: -603.582912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.582912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.582912 (E_RNA) where: Base-Base interactions energy: -331.222 where: short stacking energy: -128.511 Base-Backbone interact. energy: -2.421 local terms energy: -161.939984 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -34.425 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: 81 Temperature: 0.900000 Total energy: -992.788530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.788530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.988530 (E_RNA) where: Base-Base interactions energy: -593.804 where: short stacking energy: -285.692 Base-Backbone interact. energy: -1.424 local terms energy: -296.760673 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -56.214 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -86.649 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -929.439231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.439231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.839231 (E_RNA) where: Base-Base interactions energy: -544.973 where: short stacking energy: -245.849 Base-Backbone interact. energy: -0.671 local terms energy: -254.195614 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -63.038 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: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -910.304569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.304569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.104569 (E_RNA) where: Base-Base interactions energy: -523.321 where: short stacking energy: -234.122 Base-Backbone interact. energy: -0.040 local terms energy: -253.743259 where: bonds (distance) C4'-P energy: -51.178 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -64.940 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: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -920.814125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.814125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.614125 (E_RNA) where: Base-Base interactions energy: -530.684 where: short stacking energy: -227.877 Base-Backbone interact. energy: -0.360 local terms energy: -256.570574 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -58.877 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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -866.470668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.470668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.270668 (E_RNA) where: Base-Base interactions energy: -486.636 where: short stacking energy: -221.772 Base-Backbone interact. energy: -0.337 local terms energy: -246.297637 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -54.586 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -52.429 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: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -824.929048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.929048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.729048 (E_RNA) where: Base-Base interactions energy: -457.039 where: short stacking energy: -198.767 Base-Backbone interact. energy: -1.521 local terms energy: -233.169174 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -52.636 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: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -792.348111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.348111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.548111 (E_RNA) where: Base-Base interactions energy: -444.385 where: short stacking energy: -191.738 Base-Backbone interact. energy: -1.763 local terms energy: -218.400469 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -46.300 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: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -783.675651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.675651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.475651 (E_RNA) where: Base-Base interactions energy: -447.573 where: short stacking energy: -186.652 Base-Backbone interact. energy: 2.293 local terms energy: -205.195862 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -49.876 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: 81 Temperature: 1.300000 Total energy: -717.680618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.680618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.680618 (E_RNA) where: Base-Base interactions energy: -401.673 where: short stacking energy: -152.465 Base-Backbone interact. energy: 3.862 local terms energy: -193.869908 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -28.049 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: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -604.149989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.149989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.349989 (E_RNA) where: Base-Base interactions energy: -326.474 where: short stacking energy: -133.871 Base-Backbone interact. energy: -0.683 local terms energy: -176.193101 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -29.314 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: 82 Temperature: 0.900000 Total energy: -986.433350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.433350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.833350 (E_RNA) where: Base-Base interactions energy: -603.522 where: short stacking energy: -280.531 Base-Backbone interact. energy: -0.302 local terms energy: -280.009362 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -83.950 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: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -928.102546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.102546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.302546 (E_RNA) where: Base-Base interactions energy: -536.278 where: short stacking energy: -244.868 Base-Backbone interact. energy: 1.215 local terms energy: -265.240177 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -59.030 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -63.270 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: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -935.013026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.013026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.013026 (E_RNA) where: Base-Base interactions energy: -547.550 where: short stacking energy: -237.567 Base-Backbone interact. energy: -0.504 local terms energy: -251.958783 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -64.674 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: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -892.056718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.056718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.256718 (E_RNA) where: Base-Base interactions energy: -493.208 where: short stacking energy: -208.051 Base-Backbone interact. energy: -1.069 local terms energy: -260.979245 where: bonds (distance) C4'-P energy: -55.430 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -58.007 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: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -870.199960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.199960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.999960 (E_RNA) where: Base-Base interactions energy: -495.264 where: short stacking energy: -208.245 Base-Backbone interact. energy: -0.714 local terms energy: -241.021342 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -52.262 flat angles C4'-P-C4' energy: -57.367 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -54.187 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: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -817.770591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.770591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.770591 (E_RNA) where: Base-Base interactions energy: -455.951 where: short stacking energy: -192.733 Base-Backbone interact. energy: -0.944 local terms energy: -225.875109 where: bonds (distance) C4'-P energy: -52.652 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -52.039 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: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -783.757201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.757201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.757201 (E_RNA) where: Base-Base interactions energy: -441.695 where: short stacking energy: -190.177 Base-Backbone interact. energy: -0.913 local terms energy: -206.148838 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -39.644 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: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -764.706589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.706589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.106589 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -195.068 Base-Backbone interact. energy: 0.864 local terms energy: -212.891780 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -732.043663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.043663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.243663 (E_RNA) where: Base-Base interactions energy: -391.653 where: short stacking energy: -160.752 Base-Backbone interact. energy: 0.384 local terms energy: -212.974954 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -37.718 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: 82 Temperature: 1.350000 Total energy: -612.997984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.997984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.997984 (E_RNA) where: Base-Base interactions energy: -339.356 where: short stacking energy: -134.425 Base-Backbone interact. energy: -1.349 local terms energy: -173.292869 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -23.183 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: 83 Temperature: 0.900000 Total energy: -987.479648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.479648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.879648 (E_RNA) where: Base-Base interactions energy: -596.129 where: short stacking energy: -289.225 Base-Backbone interact. energy: -3.572 local terms energy: -285.178148 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -82.846 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: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -974.783665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.783665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.783665 (E_RNA) where: Base-Base interactions energy: -581.199 where: short stacking energy: -247.360 Base-Backbone interact. energy: -0.882 local terms energy: -257.702991 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -58.407 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -60.367 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: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -920.873250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.873250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.273250 (E_RNA) where: Base-Base interactions energy: -534.379 where: short stacking energy: -233.114 Base-Backbone interact. energy: 3.104 local terms energy: -259.998776 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -62.814 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -59.526 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: 83 Temperature: 1.050000 Total energy: -894.981061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.981061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.181061 (E_RNA) where: Base-Base interactions energy: -518.792 where: short stacking energy: -243.674 Base-Backbone interact. energy: -0.080 local terms energy: -239.309407 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -54.034 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: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -877.035287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.035287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.035287 (E_RNA) where: Base-Base interactions energy: -489.112 where: short stacking energy: -217.666 Base-Backbone interact. energy: -0.453 local terms energy: -252.469899 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -60.916 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -57.229 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: 83 Temperature: 1.150000 Total energy: -814.673662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.673662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.873662 (E_RNA) where: Base-Base interactions energy: -450.612 where: short stacking energy: -201.910 Base-Backbone interact. energy: -1.539 local terms energy: -225.722491 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -54.475 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: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -789.090728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.090728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.290728 (E_RNA) where: Base-Base interactions energy: -429.142 where: short stacking energy: -184.902 Base-Backbone interact. energy: -0.039 local terms energy: -223.109591 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -46.954 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: 83 Temperature: 1.250000 Total energy: -737.086103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.086103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.686103 (E_RNA) where: Base-Base interactions energy: -400.806 where: short stacking energy: -166.612 Base-Backbone interact. energy: -1.879 local terms energy: -212.001024 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -749.593257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.593257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.593257 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -176.438 Base-Backbone interact. energy: -0.883 local terms energy: -207.138673 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -40.524 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: 83 Temperature: 1.350000 Total energy: -652.144547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.144547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.544547 (E_RNA) where: Base-Base interactions energy: -383.516 where: short stacking energy: -137.775 Base-Backbone interact. energy: 0.502 local terms energy: -166.530605 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -35.055 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: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -969.167842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.167842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.167842 (E_RNA) where: Base-Base interactions energy: -577.726 where: short stacking energy: -252.146 Base-Backbone interact. energy: -0.454 local terms energy: -255.987835 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -65.316 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: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -960.521386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.521386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.321386 (E_RNA) where: Base-Base interactions energy: -575.147 where: short stacking energy: -261.649 Base-Backbone interact. energy: -0.320 local terms energy: -278.854402 where: bonds (distance) C4'-P energy: -55.595 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -58.798 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -76.214 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: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -909.962114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.962114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.162114 (E_RNA) where: Base-Base interactions energy: -536.169 where: short stacking energy: -227.775 Base-Backbone interact. energy: -1.066 local terms energy: -244.927107 where: bonds (distance) C4'-P energy: -53.430 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -56.346 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: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -876.055017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.055017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.855017 (E_RNA) where: Base-Base interactions energy: -504.778 where: short stacking energy: -216.660 Base-Backbone interact. energy: -0.491 local terms energy: -237.585807 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -51.595 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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -880.594661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.594661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.394661 (E_RNA) where: Base-Base interactions energy: -489.847 where: short stacking energy: -221.738 Base-Backbone interact. energy: -1.034 local terms energy: -256.514015 where: bonds (distance) C4'-P energy: -53.739 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -61.818 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -57.124 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: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -847.610937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.610937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.410937 (E_RNA) where: Base-Base interactions energy: -493.282 where: short stacking energy: -222.926 Base-Backbone interact. energy: 0.289 local terms energy: -221.417160 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -46.750 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: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -768.805580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.805580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.605580 (E_RNA) where: Base-Base interactions energy: -415.236 where: short stacking energy: -179.804 Base-Backbone interact. energy: -0.125 local terms energy: -220.244424 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -42.250 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: 84 Temperature: 1.250000 Total energy: -736.415233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.415233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.815233 (E_RNA) where: Base-Base interactions energy: -403.775 where: short stacking energy: -181.756 Base-Backbone interact. energy: 1.006 local terms energy: -213.046949 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -768.373166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.373166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.573166 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -180.046 Base-Backbone interact. energy: 0.335 local terms energy: -194.419329 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -41.399 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: 84 Temperature: 1.350000 Total energy: -614.548994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.548994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.948994 (E_RNA) where: Base-Base interactions energy: -343.650 where: short stacking energy: -131.079 Base-Backbone interact. energy: -2.986 local terms energy: -165.312667 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -25.216 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: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -986.703147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.703147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.903147 (E_RNA) where: Base-Base interactions energy: -588.965 where: short stacking energy: -266.788 Base-Backbone interact. energy: -0.859 local terms energy: -260.079912 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -69.440 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: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -977.212342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.212342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.012342 (E_RNA) where: Base-Base interactions energy: -591.558 where: short stacking energy: -272.218 Base-Backbone interact. energy: 1.675 local terms energy: -281.129396 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -64.429 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -82.745 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: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -912.146379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.146379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.546379 (E_RNA) where: Base-Base interactions energy: -539.688 where: short stacking energy: -220.068 Base-Backbone interact. energy: -0.584 local terms energy: -242.274522 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -55.968 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -55.978 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: 85 Temperature: 1.050000 Total energy: -887.916087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.916087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.916087 (E_RNA) where: Base-Base interactions energy: -506.192 where: short stacking energy: -225.262 Base-Backbone interact. energy: 0.936 local terms energy: -247.660668 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -63.091 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: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -876.311970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.311970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.911970 (E_RNA) where: Base-Base interactions energy: -516.636 where: short stacking energy: -233.502 Base-Backbone interact. energy: -1.616 local terms energy: -226.659960 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -62.560 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: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -821.113826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.113826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.113826 (E_RNA) where: Base-Base interactions energy: -449.463 where: short stacking energy: -204.537 Base-Backbone interact. energy: -1.882 local terms energy: -234.769293 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -45.050 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: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -815.190665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.190665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.190665 (E_RNA) where: Base-Base interactions energy: -455.559 where: short stacking energy: -189.173 Base-Backbone interact. energy: -0.238 local terms energy: -224.394318 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -41.605 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: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -783.647370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.647370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.247370 (E_RNA) where: Base-Base interactions energy: -459.135 where: short stacking energy: -184.493 Base-Backbone interact. energy: 1.845 local terms energy: -194.957196 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -46.627 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: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -720.845576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.845576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.845576 (E_RNA) where: Base-Base interactions energy: -406.526 where: short stacking energy: -167.345 Base-Backbone interact. energy: 1.497 local terms energy: -189.816834 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -30.759 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: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -599.556859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.556859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.356859 (E_RNA) where: Base-Base interactions energy: -340.304 where: short stacking energy: -128.264 Base-Backbone interact. energy: 2.281 local terms energy: -155.334363 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -967.234600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.234600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.234600 (E_RNA) where: Base-Base interactions energy: -562.108 where: short stacking energy: -240.260 Base-Backbone interact. energy: -0.075 local terms energy: -270.051625 where: bonds (distance) C4'-P energy: -56.837 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -40.603 tors. eta vs tors. theta energy: -66.291 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: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -964.427085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.427085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.427085 (E_RNA) where: Base-Base interactions energy: -580.878 where: short stacking energy: -274.855 Base-Backbone interact. energy: 0.044 local terms energy: -275.593358 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -81.509 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: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -904.646141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.646141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.046141 (E_RNA) where: Base-Base interactions energy: -522.843 where: short stacking energy: -217.318 Base-Backbone interact. energy: 0.288 local terms energy: -252.491710 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -55.672 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: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -909.504442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.504442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.504442 (E_RNA) where: Base-Base interactions energy: -529.168 where: short stacking energy: -230.073 Base-Backbone interact. energy: -0.254 local terms energy: -245.081734 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -56.194 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -57.582 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: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -881.025346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.025346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.025346 (E_RNA) where: Base-Base interactions energy: -507.132 where: short stacking energy: -213.987 Base-Backbone interact. energy: -0.343 local terms energy: -238.550435 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -59.118 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: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -848.661959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.661959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.661959 (E_RNA) where: Base-Base interactions energy: -470.033 where: short stacking energy: -213.517 Base-Backbone interact. energy: -1.003 local terms energy: -242.626522 where: bonds (distance) C4'-P energy: -53.647 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -55.046 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: 86 Temperature: 1.200000 Total energy: -833.131701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.131701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.131701 (E_RNA) where: Base-Base interactions energy: -473.354 where: short stacking energy: -189.563 Base-Backbone interact. energy: -0.353 local terms energy: -224.424069 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -41.416 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: 86 Temperature: 1.250000 Total energy: -790.122338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.122338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.722338 (E_RNA) where: Base-Base interactions energy: -442.510 where: short stacking energy: -176.244 Base-Backbone interact. energy: -0.666 local terms energy: -215.546685 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -44.807 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: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -713.823713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.823713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.023713 (E_RNA) where: Base-Base interactions energy: -397.217 where: short stacking energy: -164.339 Base-Backbone interact. energy: 0.091 local terms energy: -188.897733 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -37.060 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: 86 Temperature: 1.350000 Total energy: -626.808185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.808185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.208185 (E_RNA) where: Base-Base interactions energy: -348.368 where: short stacking energy: -144.396 Base-Backbone interact. energy: -3.752 local terms energy: -172.088550 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -20.562 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -978.129050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.129050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.329050 (E_RNA) where: Base-Base interactions energy: -552.171 where: short stacking energy: -241.011 Base-Backbone interact. energy: 0.215 local terms energy: -289.373494 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -62.419 flat angles C4'-P-C4' energy: -60.222 flat angles P-C4'-P energy: -48.296 tors. eta vs tors. theta energy: -62.500 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: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -942.968658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.968658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.368658 (E_RNA) where: Base-Base interactions energy: -549.234 where: short stacking energy: -241.961 Base-Backbone interact. energy: -1.820 local terms energy: -262.315030 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -65.799 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: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -926.255911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.255911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.655911 (E_RNA) where: Base-Base interactions energy: -550.473 where: short stacking energy: -247.466 Base-Backbone interact. energy: -1.837 local terms energy: -271.345569 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -55.320 flat angles C4'-P-C4' energy: -55.601 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -73.079 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -891.346602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.346602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.146602 (E_RNA) where: Base-Base interactions energy: -525.037 where: short stacking energy: -221.760 Base-Backbone interact. energy: -1.526 local terms energy: -231.583520 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -55.163 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: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -881.032860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.032860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.232860 (E_RNA) where: Base-Base interactions energy: -495.619 where: short stacking energy: -213.757 Base-Backbone interact. energy: -1.102 local terms energy: -247.512447 where: bonds (distance) C4'-P energy: -56.398 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -59.710 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: 87 Temperature: 1.150000 Total energy: -839.885352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.885352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.885352 (E_RNA) where: Base-Base interactions energy: -471.129 where: short stacking energy: -191.890 Base-Backbone interact. energy: -0.493 local terms energy: -233.263397 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -49.711 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: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -811.432277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.432277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.432277 (E_RNA) where: Base-Base interactions energy: -468.573 where: short stacking energy: -190.567 Base-Backbone interact. energy: -0.598 local terms energy: -207.261087 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -42.122 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: 87 Temperature: 1.250000 Total energy: -788.099508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.099508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.699508 (E_RNA) where: Base-Base interactions energy: -439.754 where: short stacking energy: -190.671 Base-Backbone interact. energy: 3.291 local terms energy: -220.236212 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -39.733 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: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -715.614345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.614345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.814345 (E_RNA) where: Base-Base interactions energy: -406.606 where: short stacking energy: -166.010 Base-Backbone interact. energy: -1.175 local terms energy: -180.033878 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -23.105 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: 87 Temperature: 1.350000 Total energy: -646.431997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.431997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.031997 (E_RNA) where: Base-Base interactions energy: -362.278 where: short stacking energy: -157.414 Base-Backbone interact. energy: -2.204 local terms energy: -168.550392 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -31.530 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: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -964.865109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.865109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.865109 (E_RNA) where: Base-Base interactions energy: -561.256 where: short stacking energy: -247.978 Base-Backbone interact. energy: -0.573 local terms energy: -268.036806 where: bonds (distance) C4'-P energy: -53.757 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -58.729 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -65.220 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: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -937.370373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.370373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.770373 (E_RNA) where: Base-Base interactions energy: -545.322 where: short stacking energy: -249.538 Base-Backbone interact. energy: 0.147 local terms energy: -262.594765 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -66.646 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -60.466 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: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -933.726674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.726674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.126674 (E_RNA) where: Base-Base interactions energy: -570.324 where: short stacking energy: -272.439 Base-Backbone interact. energy: -0.864 local terms energy: -259.938990 where: bonds (distance) C4'-P energy: -54.869 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -68.616 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -884.055648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.055648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.255648 (E_RNA) where: Base-Base interactions energy: -507.847 where: short stacking energy: -221.591 Base-Backbone interact. energy: -1.158 local terms energy: -238.250345 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -51.154 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: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -896.189546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.189546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.789546 (E_RNA) where: Base-Base interactions energy: -522.012 where: short stacking energy: -249.596 Base-Backbone interact. energy: -0.414 local terms energy: -242.363214 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -41.046 tors. eta vs tors. theta energy: -68.032 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: 88 Temperature: 1.150000 Total energy: -839.843873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.843873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.843873 (E_RNA) where: Base-Base interactions energy: -488.570 where: short stacking energy: -215.858 Base-Backbone interact. energy: -0.787 local terms energy: -215.487156 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -52.036 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: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -802.271521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.271521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.071521 (E_RNA) where: Base-Base interactions energy: -454.551 where: short stacking energy: -182.901 Base-Backbone interact. energy: -1.181 local terms energy: -213.338959 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -44.013 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: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -796.147118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.147118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.947118 (E_RNA) where: Base-Base interactions energy: -439.653 where: short stacking energy: -185.299 Base-Backbone interact. energy: -0.448 local terms energy: -222.846235 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -46.384 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: 88 Temperature: 1.300000 Total energy: -665.779735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.779735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.379735 (E_RNA) where: Base-Base interactions energy: -361.201 where: short stacking energy: -141.631 Base-Backbone interact. energy: -0.109 local terms energy: -182.069231 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: -122.400 (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: 88 Temperature: 1.350000 Total energy: -729.293170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.293170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.693170 (E_RNA) where: Base-Base interactions energy: -406.856 where: short stacking energy: -164.299 Base-Backbone interact. energy: 4.346 local terms energy: -197.183396 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -33.770 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: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -982.448685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.448685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.648685 (E_RNA) where: Base-Base interactions energy: -583.877 where: short stacking energy: -256.685 Base-Backbone interact. energy: -0.896 local terms energy: -260.875846 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -59.749 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: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -952.910350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.910350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.710350 (E_RNA) where: Base-Base interactions energy: -579.985 where: short stacking energy: -260.218 Base-Backbone interact. energy: 0.038 local terms energy: -266.763366 where: bonds (distance) C4'-P energy: -56.295 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -72.548 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -908.600064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.600064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.800064 (E_RNA) where: Base-Base interactions energy: -525.613 where: short stacking energy: -225.049 Base-Backbone interact. energy: -0.100 local terms energy: -255.087520 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -61.131 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -61.275 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: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -897.019524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.019524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.019524 (E_RNA) where: Base-Base interactions energy: -521.846 where: short stacking energy: -233.675 Base-Backbone interact. energy: -0.680 local terms energy: -239.493420 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -63.252 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: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -878.363170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.363170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.363170 (E_RNA) where: Base-Base interactions energy: -506.846 where: short stacking energy: -239.381 Base-Backbone interact. energy: -0.782 local terms energy: -235.734593 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -60.996 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: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -846.369056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.369056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.169056 (E_RNA) where: Base-Base interactions energy: -476.441 where: short stacking energy: -211.389 Base-Backbone interact. energy: -0.170 local terms energy: -236.558822 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -53.317 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: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -832.932687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.932687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.932687 (E_RNA) where: Base-Base interactions energy: -478.875 where: short stacking energy: -200.537 Base-Backbone interact. energy: 2.025 local terms energy: -221.083329 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -50.051 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: 89 Temperature: 1.250000 Total energy: -800.091767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.091767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.891767 (E_RNA) where: Base-Base interactions energy: -446.788 where: short stacking energy: -197.205 Base-Backbone interact. energy: -0.697 local terms energy: -219.406213 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -49.713 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: 89 Temperature: 1.300000 Total energy: -687.986082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.986082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.586082 (E_RNA) where: Base-Base interactions energy: -373.096 where: short stacking energy: -133.738 Base-Backbone interact. energy: 2.065 local terms energy: -185.555000 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -25.354 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: 89 Temperature: 1.350000 Total energy: -705.303323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.303323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.703323 (E_RNA) where: Base-Base interactions energy: -386.944 where: short stacking energy: -149.121 Base-Backbone interact. energy: 3.594 local terms energy: -192.353495 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -29.133 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: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -971.444750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.444750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.644750 (E_RNA) where: Base-Base interactions energy: -581.121 where: short stacking energy: -256.461 Base-Backbone interact. energy: -1.060 local terms energy: -252.463015 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -56.448 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -63.831 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: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -966.660589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.660589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.260589 (E_RNA) where: Base-Base interactions energy: -580.853 where: short stacking energy: -266.971 Base-Backbone interact. energy: -0.526 local terms energy: -280.881403 where: bonds (distance) C4'-P energy: -57.427 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -74.477 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -929.401014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.401014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.401014 (E_RNA) where: Base-Base interactions energy: -548.814 where: short stacking energy: -240.699 Base-Backbone interact. energy: -0.615 local terms energy: -253.971788 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -60.859 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: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -903.274384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.274384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.674384 (E_RNA) where: Base-Base interactions energy: -525.742 where: short stacking energy: -244.049 Base-Backbone interact. energy: 0.469 local terms energy: -248.401830 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -67.667 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: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -869.817649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.817649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.817649 (E_RNA) where: Base-Base interactions energy: -497.900 where: short stacking energy: -225.119 Base-Backbone interact. energy: 0.395 local terms energy: -237.312498 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -56.589 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: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -875.878175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.878175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.878175 (E_RNA) where: Base-Base interactions energy: -496.512 where: short stacking energy: -234.346 Base-Backbone interact. energy: -0.630 local terms energy: -243.735961 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -64.611 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: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -810.551827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.551827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.351827 (E_RNA) where: Base-Base interactions energy: -463.285 where: short stacking energy: -198.005 Base-Backbone interact. energy: 1.897 local terms energy: -215.963631 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -46.620 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: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -810.937361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.937361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.137361 (E_RNA) where: Base-Base interactions energy: -465.057 where: short stacking energy: -197.365 Base-Backbone interact. energy: -0.758 local terms energy: -208.322046 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -48.061 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: 90 Temperature: 1.300000 Total energy: -723.940452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.940452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.740452 (E_RNA) where: Base-Base interactions energy: -415.868 where: short stacking energy: -178.906 Base-Backbone interact. energy: -2.406 local terms energy: -181.466856 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -34.649 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: 90 Temperature: 1.350000 Total energy: -678.055603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.055603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.455603 (E_RNA) where: Base-Base interactions energy: -362.754 where: short stacking energy: -147.119 Base-Backbone interact. energy: 0.743 local terms energy: -186.445044 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -27.165 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: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -977.356243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.356243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.556243 (E_RNA) where: Base-Base interactions energy: -574.345 where: short stacking energy: -254.148 Base-Backbone interact. energy: -0.180 local terms energy: -266.031098 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -69.283 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: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -970.760836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.760836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.960836 (E_RNA) where: Base-Base interactions energy: -563.793 where: short stacking energy: -256.753 Base-Backbone interact. energy: -1.175 local terms energy: -277.993485 where: bonds (distance) C4'-P energy: -58.538 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -69.181 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: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -927.288981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.288981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.088981 (E_RNA) where: Base-Base interactions energy: -556.580 where: short stacking energy: -243.842 Base-Backbone interact. energy: -0.717 local terms energy: -263.792535 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -69.845 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -881.188839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.188839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.188839 (E_RNA) where: Base-Base interactions energy: -496.947 where: short stacking energy: -212.832 Base-Backbone interact. energy: 1.797 local terms energy: -251.038378 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -55.682 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: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -857.771039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.771039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.571039 (E_RNA) where: Base-Base interactions energy: -482.617 where: short stacking energy: -211.370 Base-Backbone interact. energy: -0.114 local terms energy: -241.839674 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -54.144 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: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -853.334030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.334030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.534030 (E_RNA) where: Base-Base interactions energy: -490.549 where: short stacking energy: -216.598 Base-Backbone interact. energy: 4.946 local terms energy: -230.930913 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -60.907 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: 91 Temperature: 1.200000 Total energy: -822.440049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.440049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.440049 (E_RNA) where: Base-Base interactions energy: -457.206 where: short stacking energy: -204.300 Base-Backbone interact. energy: -1.875 local terms energy: -228.359638 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -57.100 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -49.017 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: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -734.771207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.771207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.571207 (E_RNA) where: Base-Base interactions energy: -423.280 where: short stacking energy: -179.365 Base-Backbone interact. energy: -0.867 local terms energy: -186.423742 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -35.115 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: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -786.240495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.240495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.640495 (E_RNA) where: Base-Base interactions energy: -453.621 where: short stacking energy: -196.861 Base-Backbone interact. energy: 1.706 local terms energy: -204.725306 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -46.781 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: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -695.098009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.098009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.898009 (E_RNA) where: Base-Base interactions energy: -368.971 where: short stacking energy: -156.044 Base-Backbone interact. energy: -0.918 local terms energy: -192.008260 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -28.520 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: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -968.699520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.699520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.699520 (E_RNA) where: Base-Base interactions energy: -561.845 where: short stacking energy: -240.401 Base-Backbone interact. energy: 1.807 local terms energy: -273.660919 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -68.948 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: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -944.715466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.715466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.915466 (E_RNA) where: Base-Base interactions energy: -552.364 where: short stacking energy: -247.045 Base-Backbone interact. energy: -0.876 local terms energy: -263.675439 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -68.805 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: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -950.941474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.941474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.741474 (E_RNA) where: Base-Base interactions energy: -573.847 where: short stacking energy: -261.282 Base-Backbone interact. energy: -0.891 local terms energy: -270.003552 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -78.055 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -872.490845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.490845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.490845 (E_RNA) where: Base-Base interactions energy: -493.264 where: short stacking energy: -218.562 Base-Backbone interact. energy: -0.637 local terms energy: -243.590643 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -63.870 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: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -861.312654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.312654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.112654 (E_RNA) where: Base-Base interactions energy: -486.996 where: short stacking energy: -218.210 Base-Backbone interact. energy: 0.917 local terms energy: -242.033661 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -55.057 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -53.704 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: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -844.887677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.887677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.287677 (E_RNA) where: Base-Base interactions energy: -491.113 where: short stacking energy: -210.855 Base-Backbone interact. energy: -0.170 local terms energy: -224.004770 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -43.572 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: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -810.752092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.752092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.352092 (E_RNA) where: Base-Base interactions energy: -440.688 where: short stacking energy: -201.894 Base-Backbone interact. energy: 0.159 local terms energy: -238.822922 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -56.681 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -55.090 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: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -753.172589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.172589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.172589 (E_RNA) where: Base-Base interactions energy: -421.834 where: short stacking energy: -170.681 Base-Backbone interact. energy: -1.003 local terms energy: -204.335602 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -54.808 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -30.079 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: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -783.718524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.718524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.918524 (E_RNA) where: Base-Base interactions energy: -439.041 where: short stacking energy: -192.225 Base-Backbone interact. energy: -0.496 local terms energy: -207.381528 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -41.083 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: 92 Temperature: 1.350000 Total energy: -713.442039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.442039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.442039 (E_RNA) where: Base-Base interactions energy: -394.696 where: short stacking energy: -170.825 Base-Backbone interact. energy: 0.261 local terms energy: -184.006543 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -33.025 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: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -956.053408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.053408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.053408 (E_RNA) where: Base-Base interactions energy: -548.550 where: short stacking energy: -229.172 Base-Backbone interact. energy: 3.265 local terms energy: -275.768386 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -60.821 flat angles C4'-P-C4' energy: -62.166 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -63.384 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: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -937.249532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.249532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.449532 (E_RNA) where: Base-Base interactions energy: -562.995 where: short stacking energy: -257.214 Base-Backbone interact. energy: -0.629 local terms energy: -245.825089 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -64.629 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: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -933.124257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.124257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.124257 (E_RNA) where: Base-Base interactions energy: -561.355 where: short stacking energy: -253.591 Base-Backbone interact. energy: 0.051 local terms energy: -263.820558 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -71.442 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: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -911.640484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.640484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.840484 (E_RNA) where: Base-Base interactions energy: -519.103 where: short stacking energy: -240.386 Base-Backbone interact. energy: -1.136 local terms energy: -254.602067 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -60.831 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -61.600 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: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -858.293827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.293827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.493827 (E_RNA) where: Base-Base interactions energy: -475.139 where: short stacking energy: -208.522 Base-Backbone interact. energy: -0.936 local terms energy: -245.418678 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -57.601 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: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -819.097915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.097915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.297915 (E_RNA) where: Base-Base interactions energy: -462.566 where: short stacking energy: -198.524 Base-Backbone interact. energy: 0.423 local terms energy: -220.154501 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -39.495 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: 93 Temperature: 1.200000 Total energy: -828.032030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.032030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.032030 (E_RNA) where: Base-Base interactions energy: -453.782 where: short stacking energy: -204.328 Base-Backbone interact. energy: 0.170 local terms energy: -239.419596 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -54.704 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: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -820.657732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.657732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.657732 (E_RNA) where: Base-Base interactions energy: -468.728 where: short stacking energy: -196.443 Base-Backbone interact. energy: -0.897 local terms energy: -216.032815 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -44.376 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: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -742.087948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.087948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.887948 (E_RNA) where: Base-Base interactions energy: -418.729 where: short stacking energy: -177.773 Base-Backbone interact. energy: 5.635 local terms energy: -204.794612 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -33.003 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: 93 Temperature: 1.350000 Total energy: -683.762502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.762502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.162502 (E_RNA) where: Base-Base interactions energy: -368.048 where: short stacking energy: -144.697 Base-Backbone interact. energy: -0.991 local terms energy: -194.123320 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -983.155595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.155595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.155595 (E_RNA) where: Base-Base interactions energy: -580.994 where: short stacking energy: -259.685 Base-Backbone interact. energy: 1.517 local terms energy: -268.679171 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -58.189 flat angles P-C4'-P energy: -47.816 tors. eta vs tors. theta energy: -64.328 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: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -943.330720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.330720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.530720 (E_RNA) where: Base-Base interactions energy: -551.922 where: short stacking energy: -246.498 Base-Backbone interact. energy: 0.955 local terms energy: -264.563468 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -57.528 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -64.681 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: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -916.875935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.875935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.875935 (E_RNA) where: Base-Base interactions energy: -520.187 where: short stacking energy: -228.850 Base-Backbone interact. energy: -0.403 local terms energy: -261.285884 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -61.528 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -66.734 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: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -899.246255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.246255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.846255 (E_RNA) where: Base-Base interactions energy: -549.585 where: short stacking energy: -244.530 Base-Backbone interact. energy: -0.347 local terms energy: -244.914006 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -71.512 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: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -868.484216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.484216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.284216 (E_RNA) where: Base-Base interactions energy: -483.105 where: short stacking energy: -215.894 Base-Backbone interact. energy: 0.186 local terms energy: -252.365105 where: bonds (distance) C4'-P energy: -50.643 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -53.407 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: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -833.727405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.727405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.927405 (E_RNA) where: Base-Base interactions energy: -470.949 where: short stacking energy: -206.581 Base-Backbone interact. energy: -0.632 local terms energy: -225.345956 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -49.370 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: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -832.269056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.269056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.469056 (E_RNA) where: Base-Base interactions energy: -472.479 where: short stacking energy: -207.847 Base-Backbone interact. energy: -1.131 local terms energy: -221.859003 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -58.121 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: 94 Temperature: 1.250000 Total energy: -789.580035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.580035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.380035 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -189.045 Base-Backbone interact. energy: -1.244 local terms energy: -233.398243 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -46.450 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: 94 Temperature: 1.300000 Total energy: -735.404870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.404870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.604870 (E_RNA) where: Base-Base interactions energy: -399.389 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.174 local terms energy: -208.042408 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -59.153 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -33.745 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: 94 Temperature: 1.350000 Total energy: -684.242074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.242074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.842074 (E_RNA) where: Base-Base interactions energy: -368.922 where: short stacking energy: -147.951 Base-Backbone interact. energy: -1.022 local terms energy: -191.898501 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -968.995830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.995830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.595830 (E_RNA) where: Base-Base interactions energy: -569.382 where: short stacking energy: -254.539 Base-Backbone interact. energy: -1.046 local terms energy: -267.168064 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -70.695 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: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -946.431950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.431950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.031950 (E_RNA) where: Base-Base interactions energy: -539.613 where: short stacking energy: -235.558 Base-Backbone interact. energy: -1.305 local terms energy: -274.114901 where: bonds (distance) C4'-P energy: -57.326 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -62.867 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -60.455 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: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -919.362474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.362474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.562474 (E_RNA) where: Base-Base interactions energy: -515.401 where: short stacking energy: -227.577 Base-Backbone interact. energy: -0.734 local terms energy: -266.428289 where: bonds (distance) C4'-P energy: -53.211 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -42.031 tors. eta vs tors. theta energy: -55.181 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: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -886.563815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.563815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.163815 (E_RNA) where: Base-Base interactions energy: -521.820 where: short stacking energy: -233.586 Base-Backbone interact. energy: 0.715 local terms energy: -261.058638 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -66.257 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: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -869.417955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.417955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.617955 (E_RNA) where: Base-Base interactions energy: -494.395 where: short stacking energy: -214.308 Base-Backbone interact. energy: -0.716 local terms energy: -237.506671 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -48.612 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: 95 Temperature: 1.150000 Total energy: -861.884001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.884001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.084001 (E_RNA) where: Base-Base interactions energy: -495.305 where: short stacking energy: -206.204 Base-Backbone interact. energy: -2.518 local terms energy: -227.260352 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -58.516 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: 95 Temperature: 1.200000 Total energy: -786.760146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.760146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.360146 (E_RNA) where: Base-Base interactions energy: -426.535 where: short stacking energy: -176.135 Base-Backbone interact. energy: -1.960 local terms energy: -226.865821 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -39.071 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: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -776.928598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.928598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.728598 (E_RNA) where: Base-Base interactions energy: -443.356 where: short stacking energy: -202.140 Base-Backbone interact. energy: -0.114 local terms energy: -209.258737 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -47.443 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: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -763.238736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.238736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.238736 (E_RNA) where: Base-Base interactions energy: -427.209 where: short stacking energy: -188.774 Base-Backbone interact. energy: 1.396 local terms energy: -202.425628 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -39.161 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: 95 Temperature: 1.350000 Total energy: -702.129224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.129224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.729224 (E_RNA) where: Base-Base interactions energy: -397.728 where: short stacking energy: -156.321 Base-Backbone interact. energy: 0.141 local terms energy: -182.141529 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -31.714 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -974.381643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.381643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.781643 (E_RNA) where: Base-Base interactions energy: -559.721 where: short stacking energy: -251.071 Base-Backbone interact. energy: 2.091 local terms energy: -287.151317 where: bonds (distance) C4'-P energy: -56.037 bonds (distance) P-C4' energy: -56.430 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -73.259 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: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -965.587465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.587465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.787465 (E_RNA) where: Base-Base interactions energy: -566.078 where: short stacking energy: -243.921 Base-Backbone interact. energy: -0.415 local terms energy: -262.293753 where: bonds (distance) C4'-P energy: -55.485 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -60.430 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -62.928 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: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -933.387603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.387603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.387603 (E_RNA) where: Base-Base interactions energy: -534.839 where: short stacking energy: -249.640 Base-Backbone interact. energy: -0.790 local terms energy: -262.759294 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -70.380 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: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -852.331970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.331970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.331970 (E_RNA) where: Base-Base interactions energy: -509.517 where: short stacking energy: -219.431 Base-Backbone interact. energy: -2.162 local terms energy: -232.652818 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -49.666 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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -871.269059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.269059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.469059 (E_RNA) where: Base-Base interactions energy: -496.610 where: short stacking energy: -224.516 Base-Backbone interact. energy: -1.207 local terms energy: -236.652018 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -49.439 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: 96 Temperature: 1.150000 Total energy: -863.873337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.873337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.873337 (E_RNA) where: Base-Base interactions energy: -514.492 where: short stacking energy: -228.151 Base-Backbone interact. energy: 2.703 local terms energy: -217.084432 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -56.053 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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -774.135432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.135432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.335432 (E_RNA) where: Base-Base interactions energy: -430.882 where: short stacking energy: -194.392 Base-Backbone interact. energy: -1.820 local terms energy: -213.633318 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -46.989 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: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -749.503173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.503173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.303173 (E_RNA) where: Base-Base interactions energy: -416.999 where: short stacking energy: -164.969 Base-Backbone interact. energy: -1.944 local terms energy: -197.360298 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -29.885 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: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -773.554328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.554328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.554328 (E_RNA) where: Base-Base interactions energy: -431.784 where: short stacking energy: -187.824 Base-Backbone interact. energy: -0.279 local terms energy: -206.490726 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -44.083 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: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -704.011996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.011996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.011996 (E_RNA) where: Base-Base interactions energy: -401.064 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.946 local terms energy: -176.001537 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -26.269 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: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -955.874729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.874729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.074729 (E_RNA) where: Base-Base interactions energy: -553.955 where: short stacking energy: -253.189 Base-Backbone interact. energy: -0.683 local terms energy: -273.436664 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -71.651 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: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -946.594031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.594031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.994031 (E_RNA) where: Base-Base interactions energy: -534.362 where: short stacking energy: -233.244 Base-Backbone interact. energy: -0.364 local terms energy: -282.267789 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -62.916 flat angles P-C4'-P energy: -44.894 tors. eta vs tors. theta energy: -68.853 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: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -916.843600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.843600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.043600 (E_RNA) where: Base-Base interactions energy: -524.079 where: short stacking energy: -230.325 Base-Backbone interact. energy: -1.012 local terms energy: -254.953138 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -45.274 tors. eta vs tors. theta energy: -62.529 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: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -893.387618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.387618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.987618 (E_RNA) where: Base-Base interactions energy: -504.803 where: short stacking energy: -234.480 Base-Backbone interact. energy: -0.514 local terms energy: -256.670969 where: bonds (distance) C4'-P energy: -51.572 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -63.198 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: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -872.582009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.582009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.382009 (E_RNA) where: Base-Base interactions energy: -516.081 where: short stacking energy: -225.948 Base-Backbone interact. energy: -0.776 local terms energy: -249.525012 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -41.640 tors. eta vs tors. theta energy: -62.403 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: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -920.755210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.755210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.555210 (E_RNA) where: Base-Base interactions energy: -519.818 where: short stacking energy: -238.525 Base-Backbone interact. energy: -0.743 local terms energy: -266.994093 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -70.715 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: 97 Temperature: 1.200000 Total energy: -748.899071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.899071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.299071 (E_RNA) where: Base-Base interactions energy: -442.005 where: short stacking energy: -177.773 Base-Backbone interact. energy: -2.234 local terms energy: -175.060071 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -32.006 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: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -762.518328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.518328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.718328 (E_RNA) where: Base-Base interactions energy: -415.877 where: short stacking energy: -172.153 Base-Backbone interact. energy: 0.471 local terms energy: -210.311958 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -41.478 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: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -754.258526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.258526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.458526 (E_RNA) where: Base-Base interactions energy: -425.506 where: short stacking energy: -170.148 Base-Backbone interact. energy: -0.293 local terms energy: -191.659583 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -33.802 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: 97 Temperature: 1.350000 Total energy: -701.610541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.610541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.210541 (E_RNA) where: Base-Base interactions energy: -400.496 where: short stacking energy: -169.381 Base-Backbone interact. energy: -1.153 local terms energy: -168.561527 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -33.519 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: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -968.981880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.981880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.181880 (E_RNA) where: Base-Base interactions energy: -567.821 where: short stacking energy: -254.071 Base-Backbone interact. energy: -0.427 local terms energy: -263.933835 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -55.856 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -66.505 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: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -943.201100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.201100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.601100 (E_RNA) where: Base-Base interactions energy: -549.240 where: short stacking energy: -252.144 Base-Backbone interact. energy: -0.613 local terms energy: -263.748186 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -68.868 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: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -915.295923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.295923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.295923 (E_RNA) where: Base-Base interactions energy: -511.576 where: short stacking energy: -240.447 Base-Backbone interact. energy: -0.673 local terms energy: -268.046879 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -60.913 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -68.449 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: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -916.499906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.499906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.299906 (E_RNA) where: Base-Base interactions energy: -531.997 where: short stacking energy: -252.664 Base-Backbone interact. energy: -0.407 local terms energy: -250.895104 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -64.439 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: 98 Temperature: 1.100000 Total energy: -934.981720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.981720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.181720 (E_RNA) where: Base-Base interactions energy: -543.851 where: short stacking energy: -243.829 Base-Backbone interact. energy: -0.435 local terms energy: -253.896192 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -74.201 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: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -868.717475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.717475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.317475 (E_RNA) where: Base-Base interactions energy: -517.830 where: short stacking energy: -228.169 Base-Backbone interact. energy: -0.217 local terms energy: -246.270439 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -69.573 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: 98 Temperature: 1.200000 Total energy: -745.292486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.292486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.492486 (E_RNA) where: Base-Base interactions energy: -415.580 where: short stacking energy: -167.220 Base-Backbone interact. energy: -1.089 local terms energy: -200.822733 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -31.215 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: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -767.538177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.538177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.738177 (E_RNA) where: Base-Base interactions energy: -414.130 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.346 local terms energy: -216.261911 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -54.407 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -38.342 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: 98 Temperature: 1.300000 Total energy: -756.924741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.924741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.924741 (E_RNA) where: Base-Base interactions energy: -415.906 where: short stacking energy: -186.852 Base-Backbone interact. energy: -3.077 local terms energy: -211.941894 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -42.671 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: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -733.852672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.852672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.652672 (E_RNA) where: Base-Base interactions energy: -418.637 where: short stacking energy: -179.434 Base-Backbone interact. energy: 2.309 local terms energy: -184.324235 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -31.616 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: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -972.968474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.968474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.168474 (E_RNA) where: Base-Base interactions energy: -577.960 where: short stacking energy: -241.652 Base-Backbone interact. energy: -0.294 local terms energy: -257.914472 where: bonds (distance) C4'-P energy: -52.828 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -40.607 tors. eta vs tors. theta energy: -60.057 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: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -964.550251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.550251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.950251 (E_RNA) where: Base-Base interactions energy: -564.728 where: short stacking energy: -246.054 Base-Backbone interact. energy: -0.880 local terms energy: -269.343038 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -59.198 flat angles C4'-P-C4' energy: -57.004 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -65.661 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: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -900.412454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.412454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.412454 (E_RNA) where: Base-Base interactions energy: -502.423 where: short stacking energy: -223.402 Base-Backbone interact. energy: -0.947 local terms energy: -262.042766 where: bonds (distance) C4'-P energy: -54.699 bonds (distance) P-C4' energy: -59.296 flat angles C4'-P-C4' energy: -55.485 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -53.165 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: 99 Temperature: 1.050000 Total energy: -931.068645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.068645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.068645 (E_RNA) where: Base-Base interactions energy: -536.350 where: short stacking energy: -230.636 Base-Backbone interact. energy: -1.310 local terms energy: -258.408665 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -59.112 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -71.958 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: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -881.448942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.448942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.248942 (E_RNA) where: Base-Base interactions energy: -498.229 where: short stacking energy: -213.008 Base-Backbone interact. energy: -0.314 local terms energy: -249.706429 where: bonds (distance) C4'-P energy: -56.365 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -57.161 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: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -821.464654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.464654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.064654 (E_RNA) where: Base-Base interactions energy: -473.024 where: short stacking energy: -200.627 Base-Backbone interact. energy: 3.817 local terms energy: -247.857708 where: bonds (distance) C4'-P energy: -52.996 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -54.933 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: 99 Temperature: 1.200000 Total energy: -745.655332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.655332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.255332 (E_RNA) where: Base-Base interactions energy: -402.264 where: short stacking energy: -148.962 Base-Backbone interact. energy: -1.058 local terms energy: -219.933155 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -754.428238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.428238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.428238 (E_RNA) where: Base-Base interactions energy: -425.561 where: short stacking energy: -186.849 Base-Backbone interact. energy: -0.290 local terms energy: -193.578002 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -45.035 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: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -722.856411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.856411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.056411 (E_RNA) where: Base-Base interactions energy: -401.079 where: short stacking energy: -170.480 Base-Backbone interact. energy: 1.992 local terms energy: -195.969052 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -35.062 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: 99 Temperature: 1.350000 Total energy: -722.721243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.721243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.921243 (E_RNA) where: Base-Base interactions energy: -394.039 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.514 local terms energy: -200.368404 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -26.927 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: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -971.315728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.315728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.715728 (E_RNA) where: Base-Base interactions energy: -586.283 where: short stacking energy: -257.132 Base-Backbone interact. energy: -1.471 local terms energy: -253.961840 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -57.837 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -61.243 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: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -954.167070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.167070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.367070 (E_RNA) where: Base-Base interactions energy: -556.837 where: short stacking energy: -236.112 Base-Backbone interact. energy: 0.376 local terms energy: -260.905645 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -58.941 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -61.251 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: 100 Temperature: 1.000000 Total energy: -901.568731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.568731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.568731 (E_RNA) where: Base-Base interactions energy: -511.704 where: short stacking energy: -225.354 Base-Backbone interact. energy: -1.012 local terms energy: -253.852361 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -42.617 tors. eta vs tors. theta energy: -58.319 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: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -874.320165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.320165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.320165 (E_RNA) where: Base-Base interactions energy: -500.170 where: short stacking energy: -223.458 Base-Backbone interact. energy: 1.725 local terms energy: -240.875313 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -55.459 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: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -885.805427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.805427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.805427 (E_RNA) where: Base-Base interactions energy: -504.914 where: short stacking energy: -234.130 Base-Backbone interact. energy: 0.733 local terms energy: -246.624088 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -59.065 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: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -845.924113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.924113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.124113 (E_RNA) where: Base-Base interactions energy: -494.282 where: short stacking energy: -206.540 Base-Backbone interact. energy: -0.558 local terms energy: -250.284579 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -53.530 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -784.354446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.354446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.354446 (E_RNA) where: Base-Base interactions energy: -448.438 where: short stacking energy: -194.087 Base-Backbone interact. energy: -1.639 local terms energy: -199.277681 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -41.707 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: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -747.490041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.490041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.890041 (E_RNA) where: Base-Base interactions energy: -432.793 where: short stacking energy: -179.605 Base-Backbone interact. energy: -0.038 local terms energy: -185.059012 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -28.861 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: 100 Temperature: 1.300000 Total energy: -752.486647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.486647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.286647 (E_RNA) where: Base-Base interactions energy: -416.714 where: short stacking energy: -171.169 Base-Backbone interact. energy: -0.851 local terms energy: -201.721609 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -38.209 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: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -700.477368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.477368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.677368 (E_RNA) where: Base-Base interactions energy: -390.367 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.748 local terms energy: -181.561434 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -30.289 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: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -970.957044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.957044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.957044 (E_RNA) where: Base-Base interactions energy: -565.022 where: short stacking energy: -254.902 Base-Backbone interact. energy: -0.595 local terms energy: -279.340670 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -61.755 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -70.664 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: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -953.553393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.553393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.553393 (E_RNA) where: Base-Base interactions energy: -559.644 where: short stacking energy: -243.777 Base-Backbone interact. energy: -1.648 local terms energy: -257.261369 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -55.980 flat angles C4'-P-C4' energy: -61.501 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -58.365 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: 101 Temperature: 1.000000 Total energy: -917.050381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.050381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.650381 (E_RNA) where: Base-Base interactions energy: -518.841 where: short stacking energy: -240.388 Base-Backbone interact. energy: -0.581 local terms energy: -266.228200 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -69.158 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: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -892.982017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.982017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.982017 (E_RNA) where: Base-Base interactions energy: -505.048 where: short stacking energy: -227.253 Base-Backbone interact. energy: -0.359 local terms energy: -252.575287 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -60.080 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -62.462 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: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -872.652596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.652596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.652596 (E_RNA) where: Base-Base interactions energy: -480.246 where: short stacking energy: -212.276 Base-Backbone interact. energy: -2.489 local terms energy: -254.917503 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -63.015 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: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -831.315880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.315880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.115880 (E_RNA) where: Base-Base interactions energy: -489.329 where: short stacking energy: -208.152 Base-Backbone interact. energy: -0.948 local terms energy: -207.839016 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -50.889 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: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -826.160965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.160965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.760965 (E_RNA) where: Base-Base interactions energy: -485.155 where: short stacking energy: -218.117 Base-Backbone interact. energy: -2.164 local terms energy: -234.441920 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -55.596 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -58.644 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -770.953690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.953690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.753690 (E_RNA) where: Base-Base interactions energy: -447.887 where: short stacking energy: -189.766 Base-Backbone interact. energy: -1.961 local terms energy: -187.905501 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -42.299 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: 101 Temperature: 1.300000 Total energy: -723.986843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.986843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.986843 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.798 local terms energy: -183.028181 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -27.092 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: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -721.168576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.168576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.368576 (E_RNA) where: Base-Base interactions energy: -412.238 where: short stacking energy: -175.586 Base-Backbone interact. energy: -0.523 local terms energy: -180.606999 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -35.132 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: 102 Temperature: 0.900000 Total energy: -959.965951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.965951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.165951 (E_RNA) where: Base-Base interactions energy: -559.485 where: short stacking energy: -247.271 Base-Backbone interact. energy: -1.429 local terms energy: -262.251789 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -64.970 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: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -945.472955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.472955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.872955 (E_RNA) where: Base-Base interactions energy: -550.982 where: short stacking energy: -252.540 Base-Backbone interact. energy: -0.359 local terms energy: -264.532015 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -61.176 flat angles P-C4'-P energy: -44.751 tors. eta vs tors. theta energy: -64.138 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: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -931.831748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.831748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.431748 (E_RNA) where: Base-Base interactions energy: -548.184 where: short stacking energy: -236.471 Base-Backbone interact. energy: 2.773 local terms energy: -255.020286 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -58.294 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -65.923 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: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -891.022604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.022604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.022604 (E_RNA) where: Base-Base interactions energy: -499.066 where: short stacking energy: -228.967 Base-Backbone interact. energy: -0.238 local terms energy: -256.718980 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -60.442 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: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -893.584430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.584430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.584430 (E_RNA) where: Base-Base interactions energy: -510.965 where: short stacking energy: -223.760 Base-Backbone interact. energy: -0.833 local terms energy: -246.785819 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -65.053 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: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -833.990468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.990468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.590468 (E_RNA) where: Base-Base interactions energy: -468.749 where: short stacking energy: -230.882 Base-Backbone interact. energy: 1.802 local terms energy: -235.643754 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -62.911 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: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -782.469065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.469065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.069065 (E_RNA) where: Base-Base interactions energy: -430.550 where: short stacking energy: -188.996 Base-Backbone interact. energy: -1.071 local terms energy: -219.447988 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -37.916 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: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -775.512228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.512228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.912228 (E_RNA) where: Base-Base interactions energy: -465.989 where: short stacking energy: -200.847 Base-Backbone interact. energy: 0.638 local terms energy: -207.560988 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -722.164155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.164155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.764155 (E_RNA) where: Base-Base interactions energy: -389.475 where: short stacking energy: -168.285 Base-Backbone interact. energy: -1.039 local terms energy: -200.250404 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -29.361 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: 102 Temperature: 1.350000 Total energy: -702.742112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.742112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.542112 (E_RNA) where: Base-Base interactions energy: -403.391 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.607 local terms energy: -174.543933 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -27.730 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: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -981.831262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.831262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.831262 (E_RNA) where: Base-Base interactions energy: -581.284 where: short stacking energy: -247.267 Base-Backbone interact. energy: -1.296 local terms energy: -264.251514 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -43.681 tors. eta vs tors. theta energy: -68.302 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: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -952.094875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.094875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.294875 (E_RNA) where: Base-Base interactions energy: -547.715 where: short stacking energy: -244.047 Base-Backbone interact. energy: -0.406 local terms energy: -267.173376 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -57.379 flat angles C4'-P-C4' energy: -61.874 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -64.567 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: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -938.679893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.679893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.079893 (E_RNA) where: Base-Base interactions energy: -550.695 where: short stacking energy: -239.726 Base-Backbone interact. energy: 0.030 local terms energy: -258.414847 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -57.240 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -65.619 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: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -863.881195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.881195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.881195 (E_RNA) where: Base-Base interactions energy: -471.432 where: short stacking energy: -212.024 Base-Backbone interact. energy: -0.296 local terms energy: -257.153474 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -58.928 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -56.324 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: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -875.965714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.965714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.965714 (E_RNA) where: Base-Base interactions energy: -489.314 where: short stacking energy: -200.639 Base-Backbone interact. energy: -0.609 local terms energy: -251.042729 where: bonds (distance) C4'-P energy: -60.436 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -48.786 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: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -835.565038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.565038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.565038 (E_RNA) where: Base-Base interactions energy: -474.930 where: short stacking energy: -213.496 Base-Backbone interact. energy: 0.905 local terms energy: -226.540358 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -43.427 tors. eta vs tors. theta energy: -52.522 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: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -785.059766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.059766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.659766 (E_RNA) where: Base-Base interactions energy: -439.764 where: short stacking energy: -192.461 Base-Backbone interact. energy: 0.074 local terms energy: -213.969758 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -45.490 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: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -728.587094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.587094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.987094 (E_RNA) where: Base-Base interactions energy: -408.566 where: short stacking energy: -154.093 Base-Backbone interact. energy: -2.610 local terms energy: -187.810997 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -28.850 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: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -703.499640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.499640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.299640 (E_RNA) where: Base-Base interactions energy: -408.626 where: short stacking energy: -178.736 Base-Backbone interact. energy: 1.153 local terms energy: -189.826703 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -35.756 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: 103 Temperature: 1.350000 Total energy: -702.355039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.355039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.555039 (E_RNA) where: Base-Base interactions energy: -385.890 where: short stacking energy: -148.843 Base-Backbone interact. energy: -0.623 local terms energy: -188.042092 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -24.117 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: 104 Temperature: 0.900000 Total energy: -986.342927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.342927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.142927 (E_RNA) where: Base-Base interactions energy: -593.879 where: short stacking energy: -256.062 Base-Backbone interact. energy: -0.783 local terms energy: -258.480623 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -64.914 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: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -969.228439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.228439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.428439 (E_RNA) where: Base-Base interactions energy: -548.712 where: short stacking energy: -246.419 Base-Backbone interact. energy: -0.360 local terms energy: -283.357072 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -63.479 flat angles P-C4'-P energy: -48.846 tors. eta vs tors. theta energy: -71.422 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: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -927.981297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.981297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.181297 (E_RNA) where: Base-Base interactions energy: -545.506 where: short stacking energy: -250.360 Base-Backbone interact. energy: -1.060 local terms energy: -253.614903 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -61.956 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: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -876.452046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.452046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.452046 (E_RNA) where: Base-Base interactions energy: -489.276 where: short stacking energy: -216.420 Base-Backbone interact. energy: -1.538 local terms energy: -250.638295 where: bonds (distance) C4'-P energy: -58.838 bonds (distance) P-C4' energy: -55.137 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -53.621 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: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -847.726530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.726530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.926530 (E_RNA) where: Base-Base interactions energy: -474.825 where: short stacking energy: -203.373 Base-Backbone interact. energy: -1.205 local terms energy: -234.897063 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -56.857 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -51.356 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: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -834.135924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.135924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.335924 (E_RNA) where: Base-Base interactions energy: -469.164 where: short stacking energy: -209.363 Base-Backbone interact. energy: -0.473 local terms energy: -236.699436 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -45.242 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: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -800.934561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.934561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.134561 (E_RNA) where: Base-Base interactions energy: -469.649 where: short stacking energy: -195.015 Base-Backbone interact. energy: 1.871 local terms energy: -205.356673 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -40.172 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: 104 Temperature: 1.250000 Total energy: -739.106666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.106666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.106666 (E_RNA) where: Base-Base interactions energy: -407.917 where: short stacking energy: -150.819 Base-Backbone interact. energy: -2.153 local terms energy: -194.035823 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -37.748 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: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -723.311119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.311119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.511119 (E_RNA) where: Base-Base interactions energy: -395.663 where: short stacking energy: -155.693 Base-Backbone interact. energy: -1.590 local terms energy: -198.258123 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -25.539 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: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -654.688158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.688158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.888158 (E_RNA) where: Base-Base interactions energy: -350.328 where: short stacking energy: -147.392 Base-Backbone interact. energy: -0.900 local terms energy: -193.659361 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -26.842 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: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -971.672865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.672865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.872865 (E_RNA) where: Base-Base interactions energy: -576.660 where: short stacking energy: -227.173 Base-Backbone interact. energy: -0.768 local terms energy: -257.445501 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -43.589 tors. eta vs tors. theta energy: -56.229 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: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -972.608808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.608808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.208808 (E_RNA) where: Base-Base interactions energy: -554.461 where: short stacking energy: -253.096 Base-Backbone interact. energy: -1.920 local terms energy: -284.827438 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -55.451 flat angles C4'-P-C4' energy: -64.517 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -74.755 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: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -916.507599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.507599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.707599 (E_RNA) where: Base-Base interactions energy: -535.288 where: short stacking energy: -240.325 Base-Backbone interact. energy: -2.081 local terms energy: -251.338446 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -61.538 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -62.799 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: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -888.737503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.737503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.537503 (E_RNA) where: Base-Base interactions energy: -496.024 where: short stacking energy: -217.793 Base-Backbone interact. energy: -0.511 local terms energy: -259.001714 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -58.507 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: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -865.366320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.366320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.966320 (E_RNA) where: Base-Base interactions energy: -494.955 where: short stacking energy: -226.804 Base-Backbone interact. energy: 0.681 local terms energy: -239.692439 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -64.917 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: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -846.682583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.682583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.482583 (E_RNA) where: Base-Base interactions energy: -496.475 where: short stacking energy: -223.726 Base-Backbone interact. energy: 0.829 local terms energy: -217.837073 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -59.113 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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -788.508851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.508851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.108851 (E_RNA) where: Base-Base interactions energy: -444.256 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.100 local terms energy: -212.753403 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -53.323 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -39.505 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: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -766.472028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.472028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.072028 (E_RNA) where: Base-Base interactions energy: -421.647 where: short stacking energy: -174.660 Base-Backbone interact. energy: -2.100 local terms energy: -211.324829 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -35.870 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: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -726.621459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.621459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.021459 (E_RNA) where: Base-Base interactions energy: -396.942 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.744 local terms energy: -199.335457 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -36.350 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: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -662.301198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.301198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.301198 (E_RNA) where: Base-Base interactions energy: -364.930 where: short stacking energy: -143.002 Base-Backbone interact. energy: -1.575 local terms energy: -178.796595 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: -117.000 (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: 106 Temperature: 0.900000 Total energy: -980.139390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.139390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.139390 (E_RNA) where: Base-Base interactions energy: -573.810 where: short stacking energy: -242.132 Base-Backbone interact. energy: 0.478 local terms energy: -271.807789 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -62.144 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -61.223 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: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -954.137824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.137824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.137824 (E_RNA) where: Base-Base interactions energy: -549.245 where: short stacking energy: -248.779 Base-Backbone interact. energy: -2.126 local terms energy: -267.766810 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -68.302 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: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -910.573834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.573834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.573834 (E_RNA) where: Base-Base interactions energy: -521.807 where: short stacking energy: -225.971 Base-Backbone interact. energy: -1.768 local terms energy: -251.999424 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -57.517 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -66.109 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: 106 Temperature: 1.050000 Total energy: -906.013809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.013809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.413809 (E_RNA) where: Base-Base interactions energy: -545.973 where: short stacking energy: -231.199 Base-Backbone interact. energy: 3.460 local terms energy: -233.900580 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -61.087 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: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -881.082720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.082720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.882720 (E_RNA) where: Base-Base interactions energy: -511.477 where: short stacking energy: -238.985 Base-Backbone interact. energy: 0.054 local terms energy: -236.460330 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -55.415 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -53.539 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: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -844.335991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.335991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.535991 (E_RNA) where: Base-Base interactions energy: -475.580 where: short stacking energy: -207.548 Base-Backbone interact. energy: -1.728 local terms energy: -230.227729 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -52.775 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: 106 Temperature: 1.200000 Total energy: -764.684003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.684003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.084003 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -183.447 Base-Backbone interact. energy: -0.211 local terms energy: -207.556704 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -35.420 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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -760.822004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.822004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.822004 (E_RNA) where: Base-Base interactions energy: -432.262 where: short stacking energy: -178.275 Base-Backbone interact. energy: 0.892 local terms energy: -203.451392 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -37.343 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: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -728.357182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.357182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.357182 (E_RNA) where: Base-Base interactions energy: -391.301 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.882 local terms energy: -210.174113 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -29.856 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: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -680.158091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.158091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.158091 (E_RNA) where: Base-Base interactions energy: -389.095 where: short stacking energy: -176.312 Base-Backbone interact. energy: 1.354 local terms energy: -175.416925 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: -117.000 (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: 107 Temperature: 0.900000 Total energy: -979.075810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.075810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.275810 (E_RNA) where: Base-Base interactions energy: -567.635 where: short stacking energy: -251.771 Base-Backbone interact. energy: -0.164 local terms energy: -274.476773 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -63.391 flat angles P-C4'-P energy: -43.571 tors. eta vs tors. theta energy: -62.860 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: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -956.587288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.587288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.787288 (E_RNA) where: Base-Base interactions energy: -541.051 where: short stacking energy: -252.294 Base-Backbone interact. energy: -1.450 local terms energy: -277.286162 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -52.187 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -45.625 tors. eta vs tors. theta energy: -71.188 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: 107 Temperature: 1.000000 Total energy: -933.060339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.060339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.060339 (E_RNA) where: Base-Base interactions energy: -535.788 where: short stacking energy: -247.809 Base-Backbone interact. energy: -1.543 local terms energy: -260.728982 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -57.107 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -69.110 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: 107 Temperature: 1.050000 Total energy: -899.280989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.280989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.080989 (E_RNA) where: Base-Base interactions energy: -513.058 where: short stacking energy: -215.850 Base-Backbone interact. energy: -0.865 local terms energy: -252.157941 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -56.134 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: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -861.408873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.408873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.608873 (E_RNA) where: Base-Base interactions energy: -492.226 where: short stacking energy: -211.812 Base-Backbone interact. energy: -0.631 local terms energy: -231.751700 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -60.021 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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -839.496637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.496637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.496637 (E_RNA) where: Base-Base interactions energy: -479.989 where: short stacking energy: -201.178 Base-Backbone interact. energy: -0.691 local terms energy: -223.816669 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -46.044 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: 107 Temperature: 1.200000 Total energy: -782.084380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.084380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.884380 (E_RNA) where: Base-Base interactions energy: -458.481 where: short stacking energy: -196.615 Base-Backbone interact. energy: 10.363 local terms energy: -200.765869 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -42.285 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: 107 Temperature: 1.250000 Total energy: -762.790886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.790886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.790886 (E_RNA) where: Base-Base interactions energy: -414.105 where: short stacking energy: -175.015 Base-Backbone interact. energy: 1.434 local terms energy: -224.119749 where: bonds (distance) C4'-P energy: -56.415 bonds (distance) P-C4' energy: -55.817 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -32.834 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: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -738.845469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.845469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.445469 (E_RNA) where: Base-Base interactions energy: -425.615 where: short stacking energy: -178.824 Base-Backbone interact. energy: 1.237 local terms energy: -183.068258 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -31.910 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: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -643.392124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.392124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.192124 (E_RNA) where: Base-Base interactions energy: -355.039 where: short stacking energy: -143.431 Base-Backbone interact. energy: -1.513 local terms energy: -171.639863 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -23.451 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: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -960.471055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.471055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.471055 (E_RNA) where: Base-Base interactions energy: -562.528 where: short stacking energy: -244.238 Base-Backbone interact. energy: -0.526 local terms energy: -262.417115 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -61.019 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: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -952.869433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.869433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.069433 (E_RNA) where: Base-Base interactions energy: -550.016 where: short stacking energy: -253.888 Base-Backbone interact. energy: -1.012 local terms energy: -265.040957 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -54.785 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -72.869 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: 108 Temperature: 1.000000 Total energy: -937.116661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.116661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.316661 (E_RNA) where: Base-Base interactions energy: -537.316 where: short stacking energy: -248.497 Base-Backbone interact. energy: -0.191 local terms energy: -262.809806 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -62.502 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -65.413 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: 108 Temperature: 1.050000 Total energy: -924.250839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.250839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.050839 (E_RNA) where: Base-Base interactions energy: -543.775 where: short stacking energy: -231.010 Base-Backbone interact. energy: -0.504 local terms energy: -246.771362 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -53.467 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: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -863.097635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.097635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.097635 (E_RNA) where: Base-Base interactions energy: -486.514 where: short stacking energy: -215.320 Base-Backbone interact. energy: -1.068 local terms energy: -240.515316 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -56.899 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: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -811.495139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.495139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.495139 (E_RNA) where: Base-Base interactions energy: -450.907 where: short stacking energy: -183.388 Base-Backbone interact. energy: -0.603 local terms energy: -224.984857 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -54.383 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -41.535 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: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -767.033059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.033059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.833059 (E_RNA) where: Base-Base interactions energy: -430.417 where: short stacking energy: -189.890 Base-Backbone interact. energy: 4.345 local terms energy: -216.761178 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -43.295 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: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -759.306072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.306072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.306072 (E_RNA) where: Base-Base interactions energy: -434.874 where: short stacking energy: -177.156 Base-Backbone interact. energy: 4.664 local terms energy: -203.096082 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -38.596 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: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -709.895543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.895543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.495543 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -165.122 Base-Backbone interact. energy: 2.305 local terms energy: -187.715336 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -736.726614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.726614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.926614 (E_RNA) where: Base-Base interactions energy: -409.422 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.026 local terms energy: -199.478453 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -36.576 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: 109 Temperature: 0.900000 Total energy: -977.068119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.068119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.068119 (E_RNA) where: Base-Base interactions energy: -559.763 where: short stacking energy: -258.181 Base-Backbone interact. energy: 1.236 local terms energy: -283.541315 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -52.499 flat angles C4'-P-C4' energy: -62.624 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -74.178 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: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -941.262434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.262434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.462434 (E_RNA) where: Base-Base interactions energy: -536.851 where: short stacking energy: -256.872 Base-Backbone interact. energy: -0.313 local terms energy: -267.298809 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -57.677 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -72.133 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: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -914.960470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.960470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.160470 (E_RNA) where: Base-Base interactions energy: -524.503 where: short stacking energy: -229.409 Base-Backbone interact. energy: -1.041 local terms energy: -261.616896 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -58.704 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -69.753 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: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -864.902460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.902460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.702460 (E_RNA) where: Base-Base interactions energy: -493.558 where: short stacking energy: -223.590 Base-Backbone interact. energy: 0.647 local terms energy: -238.790967 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -52.980 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: 109 Temperature: 1.100000 Total energy: -887.110209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.110209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.310209 (E_RNA) where: Base-Base interactions energy: -505.664 where: short stacking energy: -218.729 Base-Backbone interact. energy: -0.882 local terms energy: -243.764326 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -56.194 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -57.857 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: 109 Temperature: 1.150000 Total energy: -804.728874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.728874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.928874 (E_RNA) where: Base-Base interactions energy: -452.058 where: short stacking energy: -196.447 Base-Backbone interact. energy: -2.135 local terms energy: -222.736027 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -40.502 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: 109 Temperature: 1.200000 Total energy: -773.113438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.113438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.313438 (E_RNA) where: Base-Base interactions energy: -431.604 where: short stacking energy: -186.239 Base-Backbone interact. energy: 1.855 local terms energy: -206.564203 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -46.299 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: 109 Temperature: 1.250000 Total energy: -785.052822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.052822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.252822 (E_RNA) where: Base-Base interactions energy: -436.682 where: short stacking energy: -183.989 Base-Backbone interact. energy: -0.313 local terms energy: -211.257735 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -45.717 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: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -743.811839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.811839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.011839 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -181.224 Base-Backbone interact. energy: -1.270 local terms energy: -184.179439 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -37.128 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: 109 Temperature: 1.350000 Total energy: -693.755912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.755912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.155912 (E_RNA) where: Base-Base interactions energy: -413.277 where: short stacking energy: -158.688 Base-Backbone interact. energy: 3.306 local terms energy: -154.184722 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -28.139 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: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -978.040880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.040880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.040880 (E_RNA) where: Base-Base interactions energy: -575.473 where: short stacking energy: -259.096 Base-Backbone interact. energy: -0.824 local terms energy: -266.743477 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -58.413 flat angles P-C4'-P energy: -42.376 tors. eta vs tors. theta energy: -65.074 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: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -947.596412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.596412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.796412 (E_RNA) where: Base-Base interactions energy: -538.958 where: short stacking energy: -261.059 Base-Backbone interact. energy: 0.121 local terms energy: -271.959746 where: bonds (distance) C4'-P energy: -56.159 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -61.857 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -66.914 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: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -911.929641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.929641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.729641 (E_RNA) where: Base-Base interactions energy: -526.476 where: short stacking energy: -240.213 Base-Backbone interact. energy: -1.071 local terms energy: -251.182591 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -61.321 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: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -860.004402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.004402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.004402 (E_RNA) where: Base-Base interactions energy: -483.985 where: short stacking energy: -216.440 Base-Backbone interact. energy: -0.484 local terms energy: -240.535863 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -49.616 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: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -872.840827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.840827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.040827 (E_RNA) where: Base-Base interactions energy: -501.655 where: short stacking energy: -209.116 Base-Backbone interact. energy: -1.281 local terms energy: -233.104537 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -47.696 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: 110 Temperature: 1.150000 Total energy: -761.005182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.005182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.805182 (E_RNA) where: Base-Base interactions energy: -442.319 where: short stacking energy: -193.064 Base-Backbone interact. energy: -1.619 local terms energy: -192.866663 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -31.517 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: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -807.778177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.778177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.778177 (E_RNA) where: Base-Base interactions energy: -453.259 where: short stacking energy: -182.243 Base-Backbone interact. energy: 0.987 local terms energy: -220.506203 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -47.495 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: 110 Temperature: 1.250000 Total energy: -760.697789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.697789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.897789 (E_RNA) where: Base-Base interactions energy: -442.716 where: short stacking energy: -191.919 Base-Backbone interact. energy: 0.692 local terms energy: -190.873560 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -44.497 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: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -730.898004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.898004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.698004 (E_RNA) where: Base-Base interactions energy: -415.653 where: short stacking energy: -158.170 Base-Backbone interact. energy: 0.994 local terms energy: -183.038819 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -34.015 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: 110 Temperature: 1.350000 Total energy: -693.348612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.348612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.948612 (E_RNA) where: Base-Base interactions energy: -387.478 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.462 local terms energy: -183.008918 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -976.714887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.714887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.914887 (E_RNA) where: Base-Base interactions energy: -577.364 where: short stacking energy: -264.526 Base-Backbone interact. energy: 1.841 local terms energy: -264.392243 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -57.637 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -72.641 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: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -950.490986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.490986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.690986 (E_RNA) where: Base-Base interactions energy: -525.218 where: short stacking energy: -252.733 Base-Backbone interact. energy: -0.368 local terms energy: -288.104711 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -56.284 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -81.422 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: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -909.948620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.948620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.148620 (E_RNA) where: Base-Base interactions energy: -510.237 where: short stacking energy: -241.709 Base-Backbone interact. energy: -0.548 local terms energy: -262.363797 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -69.185 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: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -885.607826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.607826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.607826 (E_RNA) where: Base-Base interactions energy: -517.475 where: short stacking energy: -230.027 Base-Backbone interact. energy: -0.296 local terms energy: -232.836416 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -56.069 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: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -857.395993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.395993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.395993 (E_RNA) where: Base-Base interactions energy: -498.286 where: short stacking energy: -217.405 Base-Backbone interact. energy: -0.345 local terms energy: -223.765141 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -52.543 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: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -829.286407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.286407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.086407 (E_RNA) where: Base-Base interactions energy: -460.523 where: short stacking energy: -203.148 Base-Backbone interact. energy: -0.718 local terms energy: -234.845486 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -57.528 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: 111 Temperature: 1.200000 Total energy: -766.211679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.211679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.611679 (E_RNA) where: Base-Base interactions energy: -437.491 where: short stacking energy: -174.769 Base-Backbone interact. energy: -0.378 local terms energy: -198.742470 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -32.140 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: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -785.876956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.876956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.676956 (E_RNA) where: Base-Base interactions energy: -430.045 where: short stacking energy: -169.708 Base-Backbone interact. energy: 0.396 local terms energy: -223.027867 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -44.087 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: 111 Temperature: 1.300000 Total energy: -720.597978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.597978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.597978 (E_RNA) where: Base-Base interactions energy: -405.651 where: short stacking energy: -184.391 Base-Backbone interact. energy: 3.840 local terms energy: -192.786474 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -36.889 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: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -741.679470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.679470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.679470 (E_RNA) where: Base-Base interactions energy: -415.113 where: short stacking energy: -178.819 Base-Backbone interact. energy: -1.027 local terms energy: -190.539351 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -42.049 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: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -992.981427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.981427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.981427 (E_RNA) where: Base-Base interactions energy: -580.988 where: short stacking energy: -265.240 Base-Backbone interact. energy: 0.072 local terms energy: -277.064970 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -71.920 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: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -932.231692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.231692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.231692 (E_RNA) where: Base-Base interactions energy: -533.145 where: short stacking energy: -251.562 Base-Backbone interact. energy: -0.220 local terms energy: -263.867247 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -69.129 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: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -905.929157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.929157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.529157 (E_RNA) where: Base-Base interactions energy: -512.839 where: short stacking energy: -237.876 Base-Backbone interact. energy: 0.235 local terms energy: -261.925218 where: bonds (distance) C4'-P energy: -50.790 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -59.998 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: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -885.130013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.130013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.330013 (E_RNA) where: Base-Base interactions energy: -514.135 where: short stacking energy: -224.496 Base-Backbone interact. energy: -0.751 local terms energy: -233.443453 where: bonds (distance) C4'-P energy: -56.589 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -51.813 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: 112 Temperature: 1.100000 Total energy: -841.400898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.400898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.600898 (E_RNA) where: Base-Base interactions energy: -481.888 where: short stacking energy: -184.883 Base-Backbone interact. energy: -0.587 local terms energy: -222.125560 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -52.554 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: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -823.991697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.991697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.191697 (E_RNA) where: Base-Base interactions energy: -447.421 where: short stacking energy: -195.723 Base-Backbone interact. energy: -0.299 local terms energy: -239.471509 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -45.331 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: 112 Temperature: 1.200000 Total energy: -761.569791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.569791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.969791 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -169.930 Base-Backbone interact. energy: -1.273 local terms energy: -201.648356 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -32.792 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: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -763.284007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.284007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.084007 (E_RNA) where: Base-Base interactions energy: -406.820 where: short stacking energy: -170.196 Base-Backbone interact. energy: -1.441 local terms energy: -221.823045 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -55.122 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -37.638 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: 112 Temperature: 1.300000 Total energy: -734.566785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.566785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.166785 (E_RNA) where: Base-Base interactions energy: -411.764 where: short stacking energy: -184.767 Base-Backbone interact. energy: 0.134 local terms energy: -200.536864 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: -122.400 (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: 112 Temperature: 1.350000 Total energy: -698.124657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.124657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.724657 (E_RNA) where: Base-Base interactions energy: -394.355 where: short stacking energy: -169.687 Base-Backbone interact. energy: 2.064 local terms energy: -183.434234 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -977.376462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.376462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.376462 (E_RNA) where: Base-Base interactions energy: -582.644 where: short stacking energy: -272.723 Base-Backbone interact. energy: -1.928 local terms energy: -257.804030 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -71.108 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: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -909.262432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.262432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.462432 (E_RNA) where: Base-Base interactions energy: -506.316 where: short stacking energy: -232.279 Base-Backbone interact. energy: -0.260 local terms energy: -265.886709 where: bonds (distance) C4'-P energy: -56.890 bonds (distance) P-C4' energy: -59.216 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -65.508 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: 113 Temperature: 1.000000 Total energy: -907.537378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.537378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.537378 (E_RNA) where: Base-Base interactions energy: -516.333 where: short stacking energy: -231.603 Base-Backbone interact. energy: -2.135 local terms energy: -254.069365 where: bonds (distance) C4'-P energy: -56.217 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -62.018 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: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -900.949594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.949594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.149594 (E_RNA) where: Base-Base interactions energy: -511.685 where: short stacking energy: -217.997 Base-Backbone interact. energy: -0.379 local terms energy: -252.085958 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -42.660 tors. eta vs tors. theta energy: -57.153 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: 113 Temperature: 1.100000 Total energy: -849.596302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.596302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.596302 (E_RNA) where: Base-Base interactions energy: -478.206 where: short stacking energy: -202.453 Base-Backbone interact. energy: -0.936 local terms energy: -235.453852 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -45.569 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: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -821.716273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.716273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.716273 (E_RNA) where: Base-Base interactions energy: -469.637 where: short stacking energy: -211.674 Base-Backbone interact. energy: -0.623 local terms energy: -216.456474 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -46.180 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: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -764.995703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.995703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.795703 (E_RNA) where: Base-Base interactions energy: -421.120 where: short stacking energy: -189.981 Base-Backbone interact. energy: -1.879 local terms energy: -217.796415 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -40.113 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: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -794.149288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.149288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.149288 (E_RNA) where: Base-Base interactions energy: -442.894 where: short stacking energy: -185.497 Base-Backbone interact. energy: -0.465 local terms energy: -215.789647 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -42.816 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: 113 Temperature: 1.300000 Total energy: -720.665524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.665524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.265524 (E_RNA) where: Base-Base interactions energy: -412.641 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.452 local terms energy: -176.172413 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -28.911 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: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -737.752358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.752358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.952358 (E_RNA) where: Base-Base interactions energy: -416.461 where: short stacking energy: -173.961 Base-Backbone interact. energy: -2.196 local terms energy: -191.295818 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -33.987 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: 114 Temperature: 0.900000 Total energy: -950.580997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.580997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.780997 (E_RNA) where: Base-Base interactions energy: -565.608 where: short stacking energy: -245.174 Base-Backbone interact. energy: -1.032 local terms energy: -247.141846 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -59.579 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: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -940.719824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.719824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.719824 (E_RNA) where: Base-Base interactions energy: -538.778 where: short stacking energy: -259.446 Base-Backbone interact. energy: -0.414 local terms energy: -266.527499 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -66.486 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: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -883.415011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.415011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.415011 (E_RNA) where: Base-Base interactions energy: -496.608 where: short stacking energy: -225.567 Base-Backbone interact. energy: -0.554 local terms energy: -251.252815 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -42.342 tors. eta vs tors. theta energy: -52.880 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: 114 Temperature: 1.050000 Total energy: -926.278663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.278663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.678663 (E_RNA) where: Base-Base interactions energy: -534.244 where: short stacking energy: -243.086 Base-Backbone interact. energy: -0.299 local terms energy: -262.135315 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -57.881 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -68.364 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: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -867.164975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.164975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.764975 (E_RNA) where: Base-Base interactions energy: -498.343 where: short stacking energy: -220.833 Base-Backbone interact. energy: -1.376 local terms energy: -236.045784 where: bonds (distance) C4'-P energy: -53.685 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -55.319 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: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -834.982265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.982265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.782265 (E_RNA) where: Base-Base interactions energy: -457.165 where: short stacking energy: -196.317 Base-Backbone interact. energy: -0.320 local terms energy: -244.297325 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -58.851 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: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -805.255881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.255881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.055881 (E_RNA) where: Base-Base interactions energy: -445.204 where: short stacking energy: -189.921 Base-Backbone interact. energy: 0.441 local terms energy: -227.292768 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -45.036 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: 114 Temperature: 1.250000 Total energy: -759.908714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.908714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.108714 (E_RNA) where: Base-Base interactions energy: -450.058 where: short stacking energy: -190.664 Base-Backbone interact. energy: 0.556 local terms energy: -182.605815 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -37.064 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: 114 Temperature: 1.300000 Total energy: -728.221798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.221798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.421798 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -175.949 Base-Backbone interact. energy: 0.843 local terms energy: -171.253536 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -36.275 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: 114 Temperature: 1.350000 Total energy: -732.356183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.356183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.756183 (E_RNA) where: Base-Base interactions energy: -412.098 where: short stacking energy: -170.535 Base-Backbone interact. energy: -1.145 local terms energy: -189.513190 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -38.716 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: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -973.849495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.849495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.849495 (E_RNA) where: Base-Base interactions energy: -568.982 where: short stacking energy: -251.190 Base-Backbone interact. energy: -0.940 local terms energy: -268.927296 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -62.857 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -63.659 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: 115 Temperature: 0.950000 Total energy: -903.978290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.978290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.178290 (E_RNA) where: Base-Base interactions energy: -503.854 where: short stacking energy: -233.699 Base-Backbone interact. energy: -1.371 local terms energy: -261.953184 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -60.472 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: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -913.869873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.869873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.869873 (E_RNA) where: Base-Base interactions energy: -518.350 where: short stacking energy: -234.331 Base-Backbone interact. energy: -0.136 local terms energy: -260.384062 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -57.756 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -67.068 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: 115 Temperature: 1.050000 Total energy: -948.675727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.675727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.675727 (E_RNA) where: Base-Base interactions energy: -550.927 where: short stacking energy: -243.874 Base-Backbone interact. energy: -1.694 local terms energy: -261.054899 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -66.941 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: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -867.652989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.652989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.252989 (E_RNA) where: Base-Base interactions energy: -479.367 where: short stacking energy: -202.985 Base-Backbone interact. energy: 0.334 local terms energy: -257.220827 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -56.029 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -58.505 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: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -845.318038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.318038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.118038 (E_RNA) where: Base-Base interactions energy: -462.058 where: short stacking energy: -197.132 Base-Backbone interact. energy: -1.401 local terms energy: -248.659259 where: bonds (distance) C4'-P energy: -56.209 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -53.393 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: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -809.949104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.949104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.749104 (E_RNA) where: Base-Base interactions energy: -449.009 where: short stacking energy: -187.607 Base-Backbone interact. energy: 2.230 local terms energy: -229.969969 where: bonds (distance) C4'-P energy: -55.145 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -38.472 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: 115 Temperature: 1.250000 Total energy: -752.287589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.287589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.487589 (E_RNA) where: Base-Base interactions energy: -415.646 where: short stacking energy: -181.035 Base-Backbone interact. energy: 0.564 local terms energy: -209.405287 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -32.952 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: 115 Temperature: 1.300000 Total energy: -732.177351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.177351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.577351 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -172.001 Base-Backbone interact. energy: 1.329 local terms energy: -182.295143 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -40.048 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: 115 Temperature: 1.350000 Total energy: -702.419579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.419579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.819579 (E_RNA) where: Base-Base interactions energy: -391.018 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.952 local terms energy: -180.849005 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -28.237 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: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -990.183094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.183094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.383094 (E_RNA) where: Base-Base interactions energy: -583.859 where: short stacking energy: -265.653 Base-Backbone interact. energy: -0.944 local terms energy: -268.580090 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -71.049 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: 116 Temperature: 0.950000 Total energy: -918.253035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.253035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.453035 (E_RNA) where: Base-Base interactions energy: -524.988 where: short stacking energy: -226.463 Base-Backbone interact. energy: -0.302 local terms energy: -256.162650 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -60.690 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -59.787 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: 116 Temperature: 1.000000 Total energy: -923.910457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.910457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.110457 (E_RNA) where: Base-Base interactions energy: -549.780 where: short stacking energy: -245.726 Base-Backbone interact. energy: -1.179 local terms energy: -236.151044 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -62.295 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: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -904.967523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.967523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.167523 (E_RNA) where: Base-Base interactions energy: -511.124 where: short stacking energy: -236.680 Base-Backbone interact. energy: -2.245 local terms energy: -254.799137 where: bonds (distance) C4'-P energy: -55.739 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -67.117 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: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -855.262420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.262420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.462420 (E_RNA) where: Base-Base interactions energy: -482.071 where: short stacking energy: -213.053 Base-Backbone interact. energy: -0.559 local terms energy: -235.832642 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -53.879 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: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -840.000430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.000430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.000430 (E_RNA) where: Base-Base interactions energy: -476.408 where: short stacking energy: -210.944 Base-Backbone interact. energy: -0.940 local terms energy: -227.652467 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -58.671 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: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -810.281631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.281631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.081631 (E_RNA) where: Base-Base interactions energy: -454.416 where: short stacking energy: -194.854 Base-Backbone interact. energy: -1.466 local terms energy: -221.200183 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -45.808 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: 116 Temperature: 1.250000 Total energy: -772.249514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.249514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.449514 (E_RNA) where: Base-Base interactions energy: -445.801 where: short stacking energy: -208.798 Base-Backbone interact. energy: 1.017 local terms energy: -199.665356 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -45.841 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: 116 Temperature: 1.300000 Total energy: -713.462843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.462843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.662843 (E_RNA) where: Base-Base interactions energy: -391.720 where: short stacking energy: -163.751 Base-Backbone interact. energy: -2.172 local terms energy: -191.771000 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -31.357 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: 116 Temperature: 1.350000 Total energy: -694.344426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.344426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.344426 (E_RNA) where: Base-Base interactions energy: -374.909 where: short stacking energy: -150.865 Base-Backbone interact. energy: 2.489 local terms energy: -195.924282 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -26.750 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: 117 Temperature: 0.900000 Total energy: -984.693957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.693957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.693957 (E_RNA) where: Base-Base interactions energy: -582.162 where: short stacking energy: -260.876 Base-Backbone interact. energy: 1.824 local terms energy: -269.355860 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -59.409 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -69.672 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: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -945.745693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.745693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.745693 (E_RNA) where: Base-Base interactions energy: -545.669 where: short stacking energy: -228.261 Base-Backbone interact. energy: -2.233 local terms energy: -262.844104 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -65.351 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: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -912.528022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.528022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.328022 (E_RNA) where: Base-Base interactions energy: -515.896 where: short stacking energy: -249.409 Base-Backbone interact. energy: -0.868 local terms energy: -262.564718 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -71.283 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: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -903.803926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.803926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.603926 (E_RNA) where: Base-Base interactions energy: -515.636 where: short stacking energy: -244.874 Base-Backbone interact. energy: -0.241 local terms energy: -254.726406 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -60.180 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: 117 Temperature: 1.100000 Total energy: -865.009905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.009905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.209905 (E_RNA) where: Base-Base interactions energy: -486.234 where: short stacking energy: -211.746 Base-Backbone interact. energy: -1.072 local terms energy: -240.903952 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -42.761 tors. eta vs tors. theta energy: -50.922 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: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -834.903599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.903599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.503599 (E_RNA) where: Base-Base interactions energy: -479.321 where: short stacking energy: -206.578 Base-Backbone interact. energy: 1.068 local terms energy: -225.250790 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -58.256 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -45.596 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: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -818.325942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.325942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.525942 (E_RNA) where: Base-Base interactions energy: -470.051 where: short stacking energy: -199.412 Base-Backbone interact. energy: -0.440 local terms energy: -211.034816 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -54.843 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: 117 Temperature: 1.250000 Total energy: -740.398249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.398249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.598249 (E_RNA) where: Base-Base interactions energy: -423.230 where: short stacking energy: -187.809 Base-Backbone interact. energy: -0.828 local terms energy: -188.540072 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -39.484 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: 117 Temperature: 1.300000 Total energy: -725.363355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.363355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.363355 (E_RNA) where: Base-Base interactions energy: -395.681 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.841 local terms energy: -202.841200 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -42.309 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -717.832635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.832635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.032635 (E_RNA) where: Base-Base interactions energy: -397.347 where: short stacking energy: -179.531 Base-Backbone interact. energy: -1.180 local terms energy: -200.506119 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: -118.800 (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: 118 Temperature: 0.900000 Total energy: -994.965412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.965412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.165412 (E_RNA) where: Base-Base interactions energy: -576.725 where: short stacking energy: -259.257 Base-Backbone interact. energy: -0.656 local terms energy: -280.784598 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -61.041 flat angles C4'-P-C4' energy: -59.454 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -70.304 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: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -966.732727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.732727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.932727 (E_RNA) where: Base-Base interactions energy: -551.301 where: short stacking energy: -237.025 Base-Backbone interact. energy: -3.349 local terms energy: -275.283064 where: bonds (distance) C4'-P energy: -53.907 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -62.472 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: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -883.326771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.326771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.526771 (E_RNA) where: Base-Base interactions energy: -501.153 where: short stacking energy: -217.404 Base-Backbone interact. energy: -0.248 local terms energy: -245.125919 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -54.678 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: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -892.642571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.642571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.642571 (E_RNA) where: Base-Base interactions energy: -495.976 where: short stacking energy: -216.932 Base-Backbone interact. energy: -1.002 local terms energy: -260.664580 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -59.959 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -61.765 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: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -862.493675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.493675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.693675 (E_RNA) where: Base-Base interactions energy: -488.352 where: short stacking energy: -220.656 Base-Backbone interact. energy: -1.105 local terms energy: -236.237284 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -49.996 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: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -853.348186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.348186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.348186 (E_RNA) where: Base-Base interactions energy: -486.606 where: short stacking energy: -222.571 Base-Backbone interact. energy: 0.266 local terms energy: -232.007980 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -57.534 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: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -814.047511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.047511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.847511 (E_RNA) where: Base-Base interactions energy: -455.408 where: short stacking energy: -195.004 Base-Backbone interact. energy: -1.007 local terms energy: -224.433105 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -49.773 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: 118 Temperature: 1.250000 Total energy: -740.408679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.408679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.208679 (E_RNA) where: Base-Base interactions energy: -397.295 where: short stacking energy: -160.991 Base-Backbone interact. energy: -2.032 local terms energy: -216.881219 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -38.781 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: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -737.349923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.349923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.749923 (E_RNA) where: Base-Base interactions energy: -416.871 where: short stacking energy: -184.849 Base-Backbone interact. energy: -1.517 local terms energy: -189.361742 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -35.478 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: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -705.651760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.651760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.651760 (E_RNA) where: Base-Base interactions energy: -403.127 where: short stacking energy: -166.985 Base-Backbone interact. energy: -1.647 local terms energy: -174.877433 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -21.072 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: 119 Temperature: 0.900000 Total energy: -986.293437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.293437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.493437 (E_RNA) where: Base-Base interactions energy: -573.152 where: short stacking energy: -266.080 Base-Backbone interact. energy: -0.853 local terms energy: -275.488499 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -72.976 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: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -948.040900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.040900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.240900 (E_RNA) where: Base-Base interactions energy: -546.925 where: short stacking energy: -249.570 Base-Backbone interact. energy: -2.592 local terms energy: -261.724399 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -61.696 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: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -902.123054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.123054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.723054 (E_RNA) where: Base-Base interactions energy: -519.580 where: short stacking energy: -223.674 Base-Backbone interact. energy: -0.367 local terms energy: -250.776098 where: bonds (distance) C4'-P energy: -55.792 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -59.087 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: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -890.777657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.777657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.377657 (E_RNA) where: Base-Base interactions energy: -497.541 where: short stacking energy: -224.448 Base-Backbone interact. energy: -0.357 local terms energy: -261.479201 where: bonds (distance) C4'-P energy: -57.487 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -59.345 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: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -895.077540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.077540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.277540 (E_RNA) where: Base-Base interactions energy: -517.066 where: short stacking energy: -212.778 Base-Backbone interact. energy: 0.105 local terms energy: -241.316149 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: -60.061 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -832.699560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.699560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.899560 (E_RNA) where: Base-Base interactions energy: -483.840 where: short stacking energy: -216.805 Base-Backbone interact. energy: 0.375 local terms energy: -212.435201 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -52.240 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: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -822.211312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.211312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.011312 (E_RNA) where: Base-Base interactions energy: -485.151 where: short stacking energy: -193.871 Base-Backbone interact. energy: -0.141 local terms energy: -203.718559 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -52.256 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: 119 Temperature: 1.250000 Total energy: -767.242844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.242844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.442844 (E_RNA) where: Base-Base interactions energy: -462.860 where: short stacking energy: -190.621 Base-Backbone interact. energy: -0.652 local terms energy: -175.931051 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -34.545 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: 119 Temperature: 1.300000 Total energy: -718.174901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.174901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.574901 (E_RNA) where: Base-Base interactions energy: -390.332 where: short stacking energy: -179.824 Base-Backbone interact. energy: -0.177 local terms energy: -198.066146 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -37.415 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: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -714.612920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.612920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.612920 (E_RNA) where: Base-Base interactions energy: -417.408 where: short stacking energy: -165.046 Base-Backbone interact. energy: 1.939 local terms energy: -173.144015 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -25.682 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: 120 Temperature: 0.900000 Total energy: -990.610520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.610520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.810520 (E_RNA) where: Base-Base interactions energy: -583.815 where: short stacking energy: -257.187 Base-Backbone interact. energy: -0.883 local terms energy: -269.113163 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -58.852 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -66.437 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: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -972.726318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.726318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.926318 (E_RNA) where: Base-Base interactions energy: -569.605 where: short stacking energy: -250.532 Base-Backbone interact. energy: -0.674 local terms energy: -265.647731 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -69.604 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: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -912.824297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.824297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.824297 (E_RNA) where: Base-Base interactions energy: -542.981 where: short stacking energy: -234.732 Base-Backbone interact. energy: -0.251 local terms energy: -234.591702 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -59.921 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: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -882.397435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.397435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.397435 (E_RNA) where: Base-Base interactions energy: -481.852 where: short stacking energy: -217.773 Base-Backbone interact. energy: -1.459 local terms energy: -264.086033 where: bonds (distance) C4'-P energy: -54.053 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -44.096 tors. eta vs tors. theta energy: -53.466 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: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -897.703619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.703619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.903619 (E_RNA) where: Base-Base interactions energy: -518.465 where: short stacking energy: -211.463 Base-Backbone interact. energy: -0.044 local terms energy: -242.394487 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -57.138 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: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -852.249494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.249494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.449494 (E_RNA) where: Base-Base interactions energy: -478.605 where: short stacking energy: -211.424 Base-Backbone interact. energy: -0.691 local terms energy: -236.153215 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -50.705 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: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -822.775815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.775815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.375815 (E_RNA) where: Base-Base interactions energy: -471.422 where: short stacking energy: -201.089 Base-Backbone interact. energy: 1.644 local terms energy: -221.597874 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -48.303 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: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -778.061556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.061556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.061556 (E_RNA) where: Base-Base interactions energy: -432.277 where: short stacking energy: -181.802 Base-Backbone interact. energy: -0.452 local terms energy: -219.333214 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -39.297 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: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -712.484419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.484419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.084419 (E_RNA) where: Base-Base interactions energy: -378.092 where: short stacking energy: -162.229 Base-Backbone interact. energy: 0.404 local terms energy: -212.396488 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -53.893 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -714.117125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.117125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.317125 (E_RNA) where: Base-Base interactions energy: -400.216 where: short stacking energy: -164.920 Base-Backbone interact. energy: 0.179 local terms energy: -195.279889 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: -118.800 (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: 121 Temperature: 0.900000 Total energy: -999.052714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.052714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.052714 (E_RNA) where: Base-Base interactions energy: -600.192 where: short stacking energy: -260.546 Base-Backbone interact. energy: -0.769 local terms energy: -263.091756 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -54.729 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -69.665 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: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -969.430462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.430462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.430462 (E_RNA) where: Base-Base interactions energy: -563.145 where: short stacking energy: -243.593 Base-Backbone interact. energy: -2.152 local terms energy: -269.134127 where: bonds (distance) C4'-P energy: -53.954 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -60.942 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: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -909.315586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.315586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.315586 (E_RNA) where: Base-Base interactions energy: -514.882 where: short stacking energy: -235.733 Base-Backbone interact. energy: -0.392 local terms energy: -259.041159 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -54.187 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -60.292 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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -893.924228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.924228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.924228 (E_RNA) where: Base-Base interactions energy: -520.569 where: short stacking energy: -220.037 Base-Backbone interact. energy: -0.778 local terms energy: -237.577387 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -57.126 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: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -883.136652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.136652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.736652 (E_RNA) where: Base-Base interactions energy: -512.780 where: short stacking energy: -229.679 Base-Backbone interact. energy: -0.271 local terms energy: -238.685413 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -57.261 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -56.405 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: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -841.750620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.750620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.150620 (E_RNA) where: Base-Base interactions energy: -490.715 where: short stacking energy: -204.418 Base-Backbone interact. energy: -0.740 local terms energy: -220.695233 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -50.709 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: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -822.877614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.877614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.477614 (E_RNA) where: Base-Base interactions energy: -457.404 where: short stacking energy: -195.229 Base-Backbone interact. energy: -0.777 local terms energy: -233.296965 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -61.178 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -43.156 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: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -772.612673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.612673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.812673 (E_RNA) where: Base-Base interactions energy: -437.537 where: short stacking energy: -180.882 Base-Backbone interact. energy: -2.363 local terms energy: -204.912040 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -42.745 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: 121 Temperature: 1.300000 Total energy: -723.671527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.671527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.071527 (E_RNA) where: Base-Base interactions energy: -414.680 where: short stacking energy: -189.007 Base-Backbone interact. energy: 0.007 local terms energy: -179.397980 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -36.959 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: 121 Temperature: 1.350000 Total energy: -681.196645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.196645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.596645 (E_RNA) where: Base-Base interactions energy: -377.809 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.016 local terms energy: -182.771332 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -991.838423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.838423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.038423 (E_RNA) where: Base-Base interactions energy: -578.749 where: short stacking energy: -254.457 Base-Backbone interact. energy: -0.055 local terms energy: -276.234855 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -59.880 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -68.316 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: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -962.976418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.976418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.176418 (E_RNA) where: Base-Base interactions energy: -576.483 where: short stacking energy: -247.112 Base-Backbone interact. energy: -0.372 local terms energy: -249.320844 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -59.787 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -60.153 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: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -924.390345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.390345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.390345 (E_RNA) where: Base-Base interactions energy: -526.138 where: short stacking energy: -230.942 Base-Backbone interact. energy: 1.724 local terms energy: -264.976338 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -58.542 flat angles C4'-P-C4' energy: -61.813 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -62.129 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: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -894.106360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.106360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.106360 (E_RNA) where: Base-Base interactions energy: -520.599 where: short stacking energy: -207.517 Base-Backbone interact. energy: -1.524 local terms energy: -236.983069 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -47.649 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: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -885.706269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.706269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.706269 (E_RNA) where: Base-Base interactions energy: -517.163 where: short stacking energy: -225.556 Base-Backbone interact. energy: -1.779 local terms energy: -231.764803 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -49.063 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -56.841 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: 122 Temperature: 1.150000 Total energy: -829.835840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.835840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.835840 (E_RNA) where: Base-Base interactions energy: -486.946 where: short stacking energy: -212.243 Base-Backbone interact. energy: -0.812 local terms energy: -207.077767 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -50.590 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: 122 Temperature: 1.200000 Total energy: -839.768107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.768107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.968107 (E_RNA) where: Base-Base interactions energy: -484.024 where: short stacking energy: -200.787 Base-Backbone interact. energy: -1.063 local terms energy: -226.881185 where: bonds (distance) C4'-P energy: -55.494 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -43.027 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: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -793.568803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.568803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.368803 (E_RNA) where: Base-Base interactions energy: -455.001 where: short stacking energy: -193.699 Base-Backbone interact. energy: -1.961 local terms energy: -203.406763 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -44.596 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: 122 Temperature: 1.300000 Total energy: -712.200193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.200193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200193 (E_RNA) where: Base-Base interactions energy: -393.509 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.442 local terms energy: -192.249407 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -23.378 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: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -684.592719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.592719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.592719 (E_RNA) where: Base-Base interactions energy: -392.463 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.311 local terms energy: -165.818979 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -26.914 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: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1008.252719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.252719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.452719 (E_RNA) where: Base-Base interactions energy: -594.311 where: short stacking energy: -247.013 Base-Backbone interact. energy: -0.771 local terms energy: -276.370632 where: bonds (distance) C4'-P energy: -60.778 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -65.590 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: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -987.084478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.084478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.884478 (E_RNA) where: Base-Base interactions energy: -582.378 where: short stacking energy: -256.404 Base-Backbone interact. energy: 0.321 local terms energy: -271.827556 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -62.462 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -68.053 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: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -943.694407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.694407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.494407 (E_RNA) where: Base-Base interactions energy: -556.318 where: short stacking energy: -249.705 Base-Backbone interact. energy: -1.393 local terms energy: -252.782944 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -59.980 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: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -907.781213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.781213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.781213 (E_RNA) where: Base-Base interactions energy: -512.383 where: short stacking energy: -224.177 Base-Backbone interact. energy: 0.571 local terms energy: -260.969215 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -68.801 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: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -876.932696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.932696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.132696 (E_RNA) where: Base-Base interactions energy: -502.762 where: short stacking energy: -202.438 Base-Backbone interact. energy: -1.851 local terms energy: -235.518966 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -49.926 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: 123 Temperature: 1.150000 Total energy: -843.790373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.790373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.790373 (E_RNA) where: Base-Base interactions energy: -497.629 where: short stacking energy: -199.790 Base-Backbone interact. energy: -2.504 local terms energy: -217.657145 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -47.860 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: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -807.775191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.775191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.775191 (E_RNA) where: Base-Base interactions energy: -446.312 where: short stacking energy: -199.125 Base-Backbone interact. energy: -1.000 local terms energy: -225.462645 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -55.890 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: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -750.440793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.440793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.640793 (E_RNA) where: Base-Base interactions energy: -419.361 where: short stacking energy: -165.256 Base-Backbone interact. energy: 0.524 local terms energy: -203.803572 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -31.374 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: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -784.373205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.373205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.573205 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -187.575 Base-Backbone interact. energy: -0.896 local terms energy: -206.236800 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -40.010 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: 123 Temperature: 1.350000 Total energy: -687.987539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.987539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.987539 (E_RNA) where: Base-Base interactions energy: -388.638 where: short stacking energy: -148.014 Base-Backbone interact. energy: 0.144 local terms energy: -164.493323 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -23.333 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: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1005.019787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.019787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.019787 (E_RNA) where: Base-Base interactions energy: -598.534 where: short stacking energy: -257.146 Base-Backbone interact. energy: -2.397 local terms energy: -269.088239 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -71.068 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: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -946.965741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.965741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.165741 (E_RNA) where: Base-Base interactions energy: -563.496 where: short stacking energy: -249.161 Base-Backbone interact. energy: 0.695 local terms energy: -247.364223 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -62.356 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: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -950.315471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.315471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.515471 (E_RNA) where: Base-Base interactions energy: -549.637 where: short stacking energy: -228.536 Base-Backbone interact. energy: 0.106 local terms energy: -263.984437 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -56.996 flat angles P-C4'-P energy: -47.168 tors. eta vs tors. theta energy: -60.503 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: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -887.281708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.281708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.281708 (E_RNA) where: Base-Base interactions energy: -492.513 where: short stacking energy: -221.038 Base-Backbone interact. energy: 0.004 local terms energy: -259.772589 where: bonds (distance) C4'-P energy: -56.097 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -60.884 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: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -877.413996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.413996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.813996 (E_RNA) where: Base-Base interactions energy: -514.531 where: short stacking energy: -218.745 Base-Backbone interact. energy: -0.247 local terms energy: -233.036629 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -54.586 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: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -865.273984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.273984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.273984 (E_RNA) where: Base-Base interactions energy: -506.726 where: short stacking energy: -212.935 Base-Backbone interact. energy: -2.040 local terms energy: -230.508095 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -48.965 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: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -827.441582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.441582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.441582 (E_RNA) where: Base-Base interactions energy: -466.949 where: short stacking energy: -203.441 Base-Backbone interact. energy: -0.639 local terms energy: -224.853487 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -52.831 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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -735.009056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.009056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.209056 (E_RNA) where: Base-Base interactions energy: -399.154 where: short stacking energy: -165.438 Base-Backbone interact. energy: -1.418 local terms energy: -206.636515 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -29.813 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: 124 Temperature: 1.300000 Total energy: -710.699461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.699461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.299461 (E_RNA) where: Base-Base interactions energy: -386.247 where: short stacking energy: -161.182 Base-Backbone interact. energy: 2.185 local terms energy: -195.237117 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -38.233 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: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -746.267821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.267821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.467821 (E_RNA) where: Base-Base interactions energy: -417.304 where: short stacking energy: -175.329 Base-Backbone interact. energy: 0.327 local terms energy: -192.490645 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -45.825 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: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1016.101133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.101133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.101133 (E_RNA) where: Base-Base interactions energy: -602.608 where: short stacking energy: -276.935 Base-Backbone interact. energy: -0.844 local terms energy: -277.649720 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -78.379 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: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -958.298783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.298783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.498783 (E_RNA) where: Base-Base interactions energy: -543.817 where: short stacking energy: -237.877 Base-Backbone interact. energy: -1.249 local terms energy: -276.432263 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -58.409 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -67.961 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: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -940.395671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.395671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.595671 (E_RNA) where: Base-Base interactions energy: -560.444 where: short stacking energy: -248.393 Base-Backbone interact. energy: -0.927 local terms energy: -242.224894 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -61.703 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: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -936.871248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.871248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.271248 (E_RNA) where: Base-Base interactions energy: -551.163 where: short stacking energy: -226.190 Base-Backbone interact. energy: -0.297 local terms energy: -255.811300 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -60.067 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: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -890.523836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.523836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.523836 (E_RNA) where: Base-Base interactions energy: -509.415 where: short stacking energy: -228.351 Base-Backbone interact. energy: -1.245 local terms energy: -244.864198 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -58.568 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: 125 Temperature: 1.150000 Total energy: -866.650477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.650477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.850477 (E_RNA) where: Base-Base interactions energy: -500.537 where: short stacking energy: -220.737 Base-Backbone interact. energy: 0.078 local terms energy: -229.391290 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -54.483 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: 125 Temperature: 1.200000 Total energy: -819.030200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.030200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.630200 (E_RNA) where: Base-Base interactions energy: -464.792 where: short stacking energy: -197.212 Base-Backbone interact. energy: -1.485 local terms energy: -230.353636 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -732.883990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.883990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.483990 (E_RNA) where: Base-Base interactions energy: -407.684 where: short stacking energy: -180.387 Base-Backbone interact. energy: 0.018 local terms energy: -202.818681 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -727.540490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.540490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.940490 (E_RNA) where: Base-Base interactions energy: -402.161 where: short stacking energy: -169.385 Base-Backbone interact. energy: -1.265 local terms energy: -194.515283 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -40.386 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: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -749.473204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.473204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.073204 (E_RNA) where: Base-Base interactions energy: -440.999 where: short stacking energy: -185.366 Base-Backbone interact. energy: -0.300 local terms energy: -176.774186 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -40.947 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: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -964.181091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.181091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.381091 (E_RNA) where: Base-Base interactions energy: -558.234 where: short stacking energy: -238.265 Base-Backbone interact. energy: -0.102 local terms energy: -269.044496 where: bonds (distance) C4'-P energy: -56.294 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -62.641 flat angles P-C4'-P energy: -41.458 tors. eta vs tors. theta energy: -59.395 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: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1001.988439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.988439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.188439 (E_RNA) where: Base-Base interactions energy: -587.685 where: short stacking energy: -273.433 Base-Backbone interact. energy: -1.817 local terms energy: -275.686796 where: bonds (distance) C4'-P energy: -53.647 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -77.876 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: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -986.567680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.567680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.767680 (E_RNA) where: Base-Base interactions energy: -571.027 where: short stacking energy: -243.544 Base-Backbone interact. energy: -1.961 local terms energy: -276.779498 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -57.879 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -66.023 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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -908.404456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.404456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.804456 (E_RNA) where: Base-Base interactions energy: -546.159 where: short stacking energy: -225.182 Base-Backbone interact. energy: -1.445 local terms energy: -231.200294 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -50.828 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: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -850.760039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.760039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.760039 (E_RNA) where: Base-Base interactions energy: -478.902 where: short stacking energy: -196.738 Base-Backbone interact. energy: -1.065 local terms energy: -235.793108 where: bonds (distance) C4'-P energy: -54.797 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -49.926 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: 126 Temperature: 1.150000 Total energy: -843.020482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.020482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.020482 (E_RNA) where: Base-Base interactions energy: -480.968 where: short stacking energy: -202.037 Base-Backbone interact. energy: 2.045 local terms energy: -229.097420 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -51.709 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: 126 Temperature: 1.200000 Total energy: -808.803855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.803855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.203855 (E_RNA) where: Base-Base interactions energy: -481.251 where: short stacking energy: -192.116 Base-Backbone interact. energy: -3.980 local terms energy: -193.972537 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -41.659 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: 126 Temperature: 1.250000 Total energy: -735.562532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.562532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.562532 (E_RNA) where: Base-Base interactions energy: -413.779 where: short stacking energy: -166.984 Base-Backbone interact. energy: 0.741 local terms energy: -196.524697 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -26.507 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: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -769.954503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.954503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.154503 (E_RNA) where: Base-Base interactions energy: -429.459 where: short stacking energy: -193.337 Base-Backbone interact. energy: 1.548 local terms energy: -205.242948 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -45.837 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: 126 Temperature: 1.350000 Total energy: -715.521363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.521363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.721363 (E_RNA) where: Base-Base interactions energy: -391.987 where: short stacking energy: -167.421 Base-Backbone interact. energy: 3.140 local terms energy: -198.874201 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -39.343 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: 127 Temperature: 0.900000 Total energy: -982.935962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.935962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.935962 (E_RNA) where: Base-Base interactions energy: -586.286 where: short stacking energy: -261.472 Base-Backbone interact. energy: -1.859 local terms energy: -259.790533 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -56.146 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -69.220 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: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -995.220513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.220513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.020513 (E_RNA) where: Base-Base interactions energy: -581.847 where: short stacking energy: -256.218 Base-Backbone interact. energy: -2.673 local terms energy: -277.500660 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -73.553 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: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -960.408984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.408984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.608984 (E_RNA) where: Base-Base interactions energy: -565.332 where: short stacking energy: -226.775 Base-Backbone interact. energy: 2.214 local terms energy: -260.491066 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -61.170 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -55.810 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: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -908.490052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.490052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.690052 (E_RNA) where: Base-Base interactions energy: -549.396 where: short stacking energy: -216.594 Base-Backbone interact. energy: -0.696 local terms energy: -230.598235 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -53.349 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: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -880.333514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.333514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.533514 (E_RNA) where: Base-Base interactions energy: -516.733 where: short stacking energy: -224.854 Base-Backbone interact. energy: 0.298 local terms energy: -227.099402 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -52.097 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: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -856.872893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.872893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.672893 (E_RNA) where: Base-Base interactions energy: -492.929 where: short stacking energy: -217.099 Base-Backbone interact. energy: -0.331 local terms energy: -230.412439 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -50.859 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: 127 Temperature: 1.200000 Total energy: -802.965039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.965039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.165039 (E_RNA) where: Base-Base interactions energy: -461.336 where: short stacking energy: -195.614 Base-Backbone interact. energy: 0.220 local terms energy: -214.048756 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -42.980 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: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -784.402981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.402981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.402981 (E_RNA) where: Base-Base interactions energy: -453.317 where: short stacking energy: -190.821 Base-Backbone interact. energy: -1.233 local terms energy: -194.853442 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -41.854 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: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -713.345982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.345982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.745982 (E_RNA) where: Base-Base interactions energy: -386.420 where: short stacking energy: -157.255 Base-Backbone interact. energy: -2.122 local terms energy: -195.203718 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -40.080 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: 127 Temperature: 1.350000 Total energy: -725.606916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.606916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.206916 (E_RNA) where: Base-Base interactions energy: -407.385 where: short stacking energy: -162.815 Base-Backbone interact. energy: -1.406 local terms energy: -185.416188 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -41.070 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: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1038.459501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.459501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.259501 (E_RNA) where: Base-Base interactions energy: -617.044 where: short stacking energy: -275.189 Base-Backbone interact. energy: -1.497 local terms energy: -286.718401 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -64.399 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -75.100 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: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -962.009510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.009510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.009510 (E_RNA) where: Base-Base interactions energy: -581.921 where: short stacking energy: -253.496 Base-Backbone interact. energy: -0.559 local terms energy: -244.529953 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -59.163 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: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -954.603444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.603444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.603444 (E_RNA) where: Base-Base interactions energy: -570.615 where: short stacking energy: -241.053 Base-Backbone interact. energy: -0.311 local terms energy: -248.677674 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -43.676 tors. eta vs tors. theta energy: -52.876 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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -895.053651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.053651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.653651 (E_RNA) where: Base-Base interactions energy: -514.364 where: short stacking energy: -224.983 Base-Backbone interact. energy: -0.274 local terms energy: -249.015455 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -59.044 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: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -848.653450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.653450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.253450 (E_RNA) where: Base-Base interactions energy: -484.918 where: short stacking energy: -198.073 Base-Backbone interact. energy: -1.033 local terms energy: -231.302347 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -47.856 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: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -866.216058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.216058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.416058 (E_RNA) where: Base-Base interactions energy: -501.382 where: short stacking energy: -232.226 Base-Backbone interact. energy: -0.421 local terms energy: -236.612764 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -59.149 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: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -816.929722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.929722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.729722 (E_RNA) where: Base-Base interactions energy: -456.931 where: short stacking energy: -190.017 Base-Backbone interact. energy: -1.825 local terms energy: -224.973091 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -42.035 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: 128 Temperature: 1.250000 Total energy: -801.086679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.086679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.286679 (E_RNA) where: Base-Base interactions energy: -470.914 where: short stacking energy: -194.665 Base-Backbone interact. energy: 0.477 local terms energy: -202.849954 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -43.438 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: 128 Temperature: 1.300000 Total energy: -744.491917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.491917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.491917 (E_RNA) where: Base-Base interactions energy: -419.301 where: short stacking energy: -178.417 Base-Backbone interact. energy: 5.185 local terms energy: -195.375858 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -40.778 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: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -721.379737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.379737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.779737 (E_RNA) where: Base-Base interactions energy: -410.728 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.607 local terms energy: -180.444196 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -32.954 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: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1009.208913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.208913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.008913 (E_RNA) where: Base-Base interactions energy: -619.220 where: short stacking energy: -283.642 Base-Backbone interact. energy: 0.252 local terms energy: -257.040639 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -60.785 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -70.210 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: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -986.136891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.136891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.936891 (E_RNA) where: Base-Base interactions energy: -595.854 where: short stacking energy: -253.765 Base-Backbone interact. energy: -2.501 local terms energy: -254.581592 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -63.552 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: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -929.818775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.818775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.618775 (E_RNA) where: Base-Base interactions energy: -539.753 where: short stacking energy: -228.569 Base-Backbone interact. energy: -1.272 local terms energy: -255.593776 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -60.965 flat angles P-C4'-P energy: -46.250 tors. eta vs tors. theta energy: -49.977 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: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -889.723703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.723703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.323703 (E_RNA) where: Base-Base interactions energy: -515.189 where: short stacking energy: -211.620 Base-Backbone interact. energy: -0.216 local terms energy: -242.918272 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -57.207 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: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -879.140970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.140970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.140970 (E_RNA) where: Base-Base interactions energy: -517.310 where: short stacking energy: -226.465 Base-Backbone interact. energy: -0.508 local terms energy: -226.322906 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -59.321 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: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -841.086755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.086755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.886755 (E_RNA) where: Base-Base interactions energy: -466.873 where: short stacking energy: -204.256 Base-Backbone interact. energy: 1.912 local terms energy: -242.925135 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -56.702 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -51.504 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: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -825.931906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.931906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.131906 (E_RNA) where: Base-Base interactions energy: -460.386 where: short stacking energy: -194.552 Base-Backbone interact. energy: -1.611 local terms energy: -227.135397 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -46.780 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: 129 Temperature: 1.250000 Total energy: -774.383094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.383094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.183094 (E_RNA) where: Base-Base interactions energy: -434.363 where: short stacking energy: -191.963 Base-Backbone interact. energy: -2.126 local terms energy: -204.694626 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -40.982 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: 129 Temperature: 1.300000 Total energy: -776.349512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.349512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.749512 (E_RNA) where: Base-Base interactions energy: -461.122 where: short stacking energy: -177.114 Base-Backbone interact. energy: 1.697 local terms energy: -187.324749 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -38.718 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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -695.688839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.688839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.288839 (E_RNA) where: Base-Base interactions energy: -380.367 where: short stacking energy: -144.430 Base-Backbone interact. energy: -1.497 local terms energy: -182.425267 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -23.597 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: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1037.407282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.407282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.607282 (E_RNA) where: Base-Base interactions energy: -615.389 where: short stacking energy: -286.727 Base-Backbone interact. energy: -1.282 local terms energy: -283.936356 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -59.596 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -73.441 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: 130 Temperature: 0.950000 Total energy: -987.435529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.435529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.635529 (E_RNA) where: Base-Base interactions energy: -586.910 where: short stacking energy: -257.757 Base-Backbone interact. energy: 1.081 local terms energy: -264.806373 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -56.093 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -62.232 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: 130 Temperature: 1.000000 Total energy: -944.931490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.931490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.931490 (E_RNA) where: Base-Base interactions energy: -562.878 where: short stacking energy: -233.618 Base-Backbone interact. energy: -0.962 local terms energy: -246.091232 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -59.816 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: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -873.694620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.694620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.094620 (E_RNA) where: Base-Base interactions energy: -506.021 where: short stacking energy: -227.968 Base-Backbone interact. energy: -0.821 local terms energy: -237.253315 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -57.756 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -54.339 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: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -863.446550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.446550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.646550 (E_RNA) where: Base-Base interactions energy: -477.668 where: short stacking energy: -201.808 Base-Backbone interact. energy: -0.175 local terms energy: -248.803902 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -45.150 tors. eta vs tors. theta energy: -61.548 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: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -860.272506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.272506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.272506 (E_RNA) where: Base-Base interactions energy: -500.368 where: short stacking energy: -198.700 Base-Backbone interact. energy: -2.547 local terms energy: -222.357307 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -42.496 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: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -769.588192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.588192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.788192 (E_RNA) where: Base-Base interactions energy: -420.611 where: short stacking energy: -179.407 Base-Backbone interact. energy: -0.574 local terms energy: -211.603230 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -34.737 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: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -820.961091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.961091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.961091 (E_RNA) where: Base-Base interactions energy: -475.554 where: short stacking energy: -211.714 Base-Backbone interact. energy: 1.580 local terms energy: -211.987385 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -53.646 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: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -726.688096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.688096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.088096 (E_RNA) where: Base-Base interactions energy: -395.559 where: short stacking energy: -181.488 Base-Backbone interact. energy: -0.050 local terms energy: -210.479007 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -738.878683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.878683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.878683 (E_RNA) where: Base-Base interactions energy: -430.438 where: short stacking energy: -176.162 Base-Backbone interact. energy: -0.231 local terms energy: -182.208843 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -35.243 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: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1027.373479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.373479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.373479 (E_RNA) where: Base-Base interactions energy: -594.942 where: short stacking energy: -268.274 Base-Backbone interact. energy: 0.026 local terms energy: -297.457297 where: bonds (distance) C4'-P energy: -54.328 bonds (distance) P-C4' energy: -58.245 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -46.803 tors. eta vs tors. theta energy: -77.051 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: 131 Temperature: 0.950000 Total energy: -989.019100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.019100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.019100 (E_RNA) where: Base-Base interactions energy: -593.875 where: short stacking energy: -241.293 Base-Backbone interact. energy: -0.016 local terms energy: -260.127836 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -61.898 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: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -950.077315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.077315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.077315 (E_RNA) where: Base-Base interactions energy: -567.882 where: short stacking energy: -254.880 Base-Backbone interact. energy: -1.097 local terms energy: -246.098176 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -63.830 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: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -883.227727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.227727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.627727 (E_RNA) where: Base-Base interactions energy: -512.827 where: short stacking energy: -231.823 Base-Backbone interact. energy: -0.965 local terms energy: -239.835674 where: bonds (distance) C4'-P energy: -51.313 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -64.724 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: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -903.747324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.747324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.747324 (E_RNA) where: Base-Base interactions energy: -547.734 where: short stacking energy: -237.612 Base-Backbone interact. energy: -0.729 local terms energy: -229.283694 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -46.002 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: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -874.532617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.532617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.332617 (E_RNA) where: Base-Base interactions energy: -517.345 where: short stacking energy: -210.428 Base-Backbone interact. energy: 2.071 local terms energy: -226.058791 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -54.478 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: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -765.075801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.075801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.075801 (E_RNA) where: Base-Base interactions energy: -432.428 where: short stacking energy: -189.130 Base-Backbone interact. energy: -0.666 local terms energy: -196.981116 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -37.980 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: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -806.490780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.490780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.690780 (E_RNA) where: Base-Base interactions energy: -455.426 where: short stacking energy: -193.163 Base-Backbone interact. energy: 0.811 local terms energy: -215.076294 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -50.797 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: 131 Temperature: 1.300000 Total energy: -737.059946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.059946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.059946 (E_RNA) where: Base-Base interactions energy: -418.148 where: short stacking energy: -175.037 Base-Backbone interact. energy: -2.622 local terms energy: -190.289848 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -30.165 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: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -705.584022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.584022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.184022 (E_RNA) where: Base-Base interactions energy: -390.754 where: short stacking energy: -157.838 Base-Backbone interact. energy: -1.276 local terms energy: -191.153837 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1020.526492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.526492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.726492 (E_RNA) where: Base-Base interactions energy: -622.127 where: short stacking energy: -280.929 Base-Backbone interact. energy: 0.362 local terms energy: -261.961638 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -60.081 flat angles P-C4'-P energy: -40.754 tors. eta vs tors. theta energy: -66.791 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: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1000.909138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.909138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.909138 (E_RNA) where: Base-Base interactions energy: -580.895 where: short stacking energy: -250.251 Base-Backbone interact. energy: -1.809 local terms energy: -283.204762 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -59.250 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -68.123 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: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -918.448362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.448362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.448362 (E_RNA) where: Base-Base interactions energy: -525.985 where: short stacking energy: -221.558 Base-Backbone interact. energy: -0.646 local terms energy: -256.817351 where: bonds (distance) C4'-P energy: -54.323 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -60.023 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: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -889.563612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.563612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.563612 (E_RNA) where: Base-Base interactions energy: -508.385 where: short stacking energy: -226.196 Base-Backbone interact. energy: -0.497 local terms energy: -245.681841 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -57.916 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: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -875.902411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.902411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.102411 (E_RNA) where: Base-Base interactions energy: -511.037 where: short stacking energy: -215.262 Base-Backbone interact. energy: -0.799 local terms energy: -236.265740 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -53.944 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: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -857.291236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.291236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.091236 (E_RNA) where: Base-Base interactions energy: -484.581 where: short stacking energy: -212.514 Base-Backbone interact. energy: -0.621 local terms energy: -238.889585 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -59.965 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: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -760.060260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.060260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.460260 (E_RNA) where: Base-Base interactions energy: -421.018 where: short stacking energy: -177.891 Base-Backbone interact. energy: -0.663 local terms energy: -208.779461 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -32.815 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: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -820.618501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.618501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.018501 (E_RNA) where: Base-Base interactions energy: -464.553 where: short stacking energy: -189.628 Base-Backbone interact. energy: -0.490 local terms energy: -225.975185 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -50.903 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: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -714.557924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.557924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.757924 (E_RNA) where: Base-Base interactions energy: -408.831 where: short stacking energy: -167.888 Base-Backbone interact. energy: -2.140 local terms energy: -184.787293 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: -118.800 (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: 132 Temperature: 1.350000 Total energy: -701.269200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.269200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.869200 (E_RNA) where: Base-Base interactions energy: -394.109 where: short stacking energy: -157.717 Base-Backbone interact. energy: -2.606 local terms energy: -182.153688 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -28.360 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: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1017.912786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.912786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.912786 (E_RNA) where: Base-Base interactions energy: -611.648 where: short stacking energy: -265.195 Base-Backbone interact. energy: -0.881 local terms energy: -270.383856 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -60.680 flat angles P-C4'-P energy: -47.946 tors. eta vs tors. theta energy: -66.743 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: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -985.745948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.745948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.745948 (E_RNA) where: Base-Base interactions energy: -573.802 where: short stacking energy: -267.531 Base-Backbone interact. energy: 1.380 local terms energy: -278.323366 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -43.437 tors. eta vs tors. theta energy: -74.236 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: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -936.331550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.331550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.131550 (E_RNA) where: Base-Base interactions energy: -540.633 where: short stacking energy: -227.917 Base-Backbone interact. energy: -0.252 local terms energy: -262.247345 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -72.718 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: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -909.301929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.301929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.301929 (E_RNA) where: Base-Base interactions energy: -520.242 where: short stacking energy: -225.007 Base-Backbone interact. energy: -0.002 local terms energy: -254.058248 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -56.338 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: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -869.492982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.492982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.892982 (E_RNA) where: Base-Base interactions energy: -503.083 where: short stacking energy: -218.459 Base-Backbone interact. energy: 0.645 local terms energy: -237.455280 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -54.026 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: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -851.785121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.785121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.985121 (E_RNA) where: Base-Base interactions energy: -474.330 where: short stacking energy: -201.234 Base-Backbone interact. energy: -1.321 local terms energy: -239.334593 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -52.835 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: 133 Temperature: 1.200000 Total energy: -775.494803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.494803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.694803 (E_RNA) where: Base-Base interactions energy: -430.829 where: short stacking energy: -187.551 Base-Backbone interact. energy: 2.328 local terms energy: -210.193340 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -41.928 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: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -813.562077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.562077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.762077 (E_RNA) where: Base-Base interactions energy: -462.557 where: short stacking energy: -196.999 Base-Backbone interact. energy: 3.058 local terms energy: -217.263408 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -47.286 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: 133 Temperature: 1.300000 Total energy: -720.695038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.695038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.295038 (E_RNA) where: Base-Base interactions energy: -402.489 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.483 local terms energy: -195.323749 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -707.418480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.418480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.218480 (E_RNA) where: Base-Base interactions energy: -389.080 where: short stacking energy: -155.961 Base-Backbone interact. energy: -4.187 local terms energy: -198.951557 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -30.468 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: 134 Temperature: 0.900000 Total energy: -1014.975520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.975520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.175520 (E_RNA) where: Base-Base interactions energy: -601.104 where: short stacking energy: -259.840 Base-Backbone interact. energy: -1.021 local terms energy: -276.050935 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -58.816 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -44.520 tors. eta vs tors. theta energy: -61.642 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: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -999.943466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.943466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.943466 (E_RNA) where: Base-Base interactions energy: -589.338 where: short stacking energy: -272.698 Base-Backbone interact. energy: 0.463 local terms energy: -276.069039 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -55.758 flat angles C4'-P-C4' energy: -61.737 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -74.539 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: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -939.314281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.314281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.114281 (E_RNA) where: Base-Base interactions energy: -543.340 where: short stacking energy: -234.858 Base-Backbone interact. energy: -0.747 local terms energy: -262.027265 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -61.077 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -66.041 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: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -898.667179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.667179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.667179 (E_RNA) where: Base-Base interactions energy: -502.600 where: short stacking energy: -233.622 Base-Backbone interact. energy: -0.859 local terms energy: -260.208258 where: bonds (distance) C4'-P energy: -51.935 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -59.454 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -63.551 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: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -896.782717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.782717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.982717 (E_RNA) where: Base-Base interactions energy: -515.430 where: short stacking energy: -224.410 Base-Backbone interact. energy: -0.647 local terms energy: -252.905575 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -63.622 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: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -830.619520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.619520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.619520 (E_RNA) where: Base-Base interactions energy: -474.279 where: short stacking energy: -198.386 Base-Backbone interact. energy: 2.448 local terms energy: -223.788258 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -53.432 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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -839.082011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.082011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.682011 (E_RNA) where: Base-Base interactions energy: -491.362 where: short stacking energy: -225.710 Base-Backbone interact. energy: 1.652 local terms energy: -217.971965 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -60.563 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: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -772.424710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.424710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.624710 (E_RNA) where: Base-Base interactions energy: -434.762 where: short stacking energy: -177.581 Base-Backbone interact. energy: -0.336 local terms energy: -200.526459 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -45.966 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: 134 Temperature: 1.300000 Total energy: -752.124432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.124432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.324432 (E_RNA) where: Base-Base interactions energy: -439.957 where: short stacking energy: -178.983 Base-Backbone interact. energy: 0.994 local terms energy: -185.361863 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -30.666 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: 134 Temperature: 1.350000 Total energy: -727.083323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.083323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.083323 (E_RNA) where: Base-Base interactions energy: -400.493 where: short stacking energy: -154.856 Base-Backbone interact. energy: 1.439 local terms energy: -193.029542 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -34.099 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: 135 Temperature: 0.900000 Total energy: -1005.992107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.992107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.192107 (E_RNA) where: Base-Base interactions energy: -585.467 where: short stacking energy: -241.066 Base-Backbone interact. energy: -1.667 local terms energy: -282.057789 where: bonds (distance) C4'-P energy: -54.620 bonds (distance) P-C4' energy: -59.356 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -45.955 tors. eta vs tors. theta energy: -63.622 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: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -999.842063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.842063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.842063 (E_RNA) where: Base-Base interactions energy: -589.478 where: short stacking energy: -268.441 Base-Backbone interact. energy: -0.725 local terms energy: -274.639439 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -43.696 tors. eta vs tors. theta energy: -73.751 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: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -933.102552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.102552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.302552 (E_RNA) where: Base-Base interactions energy: -544.086 where: short stacking energy: -221.010 Base-Backbone interact. energy: -2.125 local terms energy: -250.091424 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -53.984 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -63.400 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: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -893.593348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.593348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.193348 (E_RNA) where: Base-Base interactions energy: -530.605 where: short stacking energy: -234.837 Base-Backbone interact. energy: 2.175 local terms energy: -233.763441 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -56.456 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: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -877.636347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.636347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.636347 (E_RNA) where: Base-Base interactions energy: -489.392 where: short stacking energy: -222.880 Base-Backbone interact. energy: -1.002 local terms energy: -252.241753 where: bonds (distance) C4'-P energy: -55.071 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -63.372 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: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -838.078000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.078000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.478000 (E_RNA) where: Base-Base interactions energy: -470.738 where: short stacking energy: -209.339 Base-Backbone interact. energy: 0.691 local terms energy: -238.430881 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -52.842 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: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -816.925299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.925299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.725299 (E_RNA) where: Base-Base interactions energy: -465.732 where: short stacking energy: -199.750 Base-Backbone interact. energy: 1.270 local terms energy: -219.263077 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -51.381 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: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -828.847845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.847845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.247845 (E_RNA) where: Base-Base interactions energy: -466.164 where: short stacking energy: -207.803 Base-Backbone interact. energy: -0.369 local terms energy: -232.714750 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -59.079 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: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -738.744264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.744264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.944264 (E_RNA) where: Base-Base interactions energy: -415.778 where: short stacking energy: -167.064 Base-Backbone interact. energy: -2.514 local terms energy: -192.652510 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -34.853 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: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -729.794861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.794861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.194861 (E_RNA) where: Base-Base interactions energy: -404.395 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.401 local terms energy: -195.399785 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -43.002 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: 136 Temperature: 0.900000 Total energy: -1015.179760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.179760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.379760 (E_RNA) where: Base-Base interactions energy: -617.947 where: short stacking energy: -249.786 Base-Backbone interact. energy: 0.420 local terms energy: -260.852258 where: bonds (distance) C4'-P energy: -56.089 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -55.928 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -62.378 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: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1008.729687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.729687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.729687 (E_RNA) where: Base-Base interactions energy: -591.862 where: short stacking energy: -279.289 Base-Backbone interact. energy: -1.275 local terms energy: -280.592259 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -77.517 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: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -922.878352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.878352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.678352 (E_RNA) where: Base-Base interactions energy: -527.883 where: short stacking energy: -221.925 Base-Backbone interact. energy: -2.554 local terms energy: -259.241127 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -57.478 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: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -896.447037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.447037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.847037 (E_RNA) where: Base-Base interactions energy: -525.456 where: short stacking energy: -227.201 Base-Backbone interact. energy: 0.160 local terms energy: -241.550885 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -56.356 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -851.245643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.245643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.645644 (E_RNA) where: Base-Base interactions energy: -470.647 where: short stacking energy: -206.206 Base-Backbone interact. energy: -1.449 local terms energy: -249.549582 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -57.140 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -58.267 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: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -860.814777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.814777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.614777 (E_RNA) where: Base-Base interactions energy: -483.722 where: short stacking energy: -216.860 Base-Backbone interact. energy: 3.034 local terms energy: -246.926691 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -56.910 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: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -802.817570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.817570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.817570 (E_RNA) where: Base-Base interactions energy: -452.906 where: short stacking energy: -182.446 Base-Backbone interact. energy: 0.005 local terms energy: -214.916862 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -46.210 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: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -775.512125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.512125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.312125 (E_RNA) where: Base-Base interactions energy: -447.317 where: short stacking energy: -191.138 Base-Backbone interact. energy: -1.322 local terms energy: -193.672241 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -48.527 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: 136 Temperature: 1.300000 Total energy: -741.156145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.156145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.956145 (E_RNA) where: Base-Base interactions energy: -425.952 where: short stacking energy: -173.514 Base-Backbone interact. energy: -1.123 local terms energy: -180.880543 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -42.695 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: 136 Temperature: 1.350000 Total energy: -748.257769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.257769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.457769 (E_RNA) where: Base-Base interactions energy: -437.222 where: short stacking energy: -189.833 Base-Backbone interact. energy: 1.529 local terms energy: -184.765452 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -40.094 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: 137 Temperature: 0.900000 Total energy: -1008.432772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.432772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.632772 (E_RNA) where: Base-Base interactions energy: -611.545 where: short stacking energy: -238.479 Base-Backbone interact. energy: 2.394 local terms energy: -262.482277 where: bonds (distance) C4'-P energy: -60.618 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -55.254 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -57.898 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: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -981.553097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.553097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.353097 (E_RNA) where: Base-Base interactions energy: -587.397 where: short stacking energy: -262.489 Base-Backbone interact. energy: -0.314 local terms energy: -260.642350 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -65.885 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: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -936.034755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.034755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.034755 (E_RNA) where: Base-Base interactions energy: -537.476 where: short stacking energy: -239.689 Base-Backbone interact. energy: -2.652 local terms energy: -260.905869 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -68.822 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: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -896.188306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.188306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.788306 (E_RNA) where: Base-Base interactions energy: -529.157 where: short stacking energy: -211.147 Base-Backbone interact. energy: -0.445 local terms energy: -235.185749 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -55.645 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: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -836.320464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.320464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.320464 (E_RNA) where: Base-Base interactions energy: -480.825 where: short stacking energy: -203.924 Base-Backbone interact. energy: 0.148 local terms energy: -220.642628 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -50.087 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: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -869.932275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.932275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.132275 (E_RNA) where: Base-Base interactions energy: -495.736 where: short stacking energy: -225.296 Base-Backbone interact. energy: -0.228 local terms energy: -237.167859 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -63.458 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: 137 Temperature: 1.200000 Total energy: -816.635878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.635878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.635878 (E_RNA) where: Base-Base interactions energy: -477.179 where: short stacking energy: -208.967 Base-Backbone interact. energy: -0.791 local terms energy: -203.665425 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -45.784 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: 137 Temperature: 1.250000 Total energy: -746.656277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.656277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.256277 (E_RNA) where: Base-Base interactions energy: -406.074 where: short stacking energy: -174.146 Base-Backbone interact. energy: -1.689 local terms energy: -207.492840 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -37.876 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: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -799.125422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.125422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.125422 (E_RNA) where: Base-Base interactions energy: -457.213 where: short stacking energy: -194.776 Base-Backbone interact. energy: 0.739 local terms energy: -207.651801 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -45.821 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: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -696.627417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.627417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.227417 (E_RNA) where: Base-Base interactions energy: -364.433 where: short stacking energy: -157.165 Base-Backbone interact. energy: 1.101 local terms energy: -210.895442 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -49.504 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -27.078 Dist. restrs. and SS energy: -122.400 (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: 138 Temperature: 0.900000 Total energy: -1018.049803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.049803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.049803 (E_RNA) where: Base-Base interactions energy: -608.905 where: short stacking energy: -282.748 Base-Backbone interact. energy: 0.213 local terms energy: -274.357472 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -75.185 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: 138 Temperature: 0.950000 Total energy: -998.785282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.785282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.985282 (E_RNA) where: Base-Base interactions energy: -608.438 where: short stacking energy: -258.125 Base-Backbone interact. energy: 2.894 local terms energy: -256.442206 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -69.669 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: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -911.045546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.045546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.645546 (E_RNA) where: Base-Base interactions energy: -535.078 where: short stacking energy: -217.470 Base-Backbone interact. energy: -1.595 local terms energy: -242.973208 where: bonds (distance) C4'-P energy: -58.355 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -52.228 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: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -916.602872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.602872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.602872 (E_RNA) where: Base-Base interactions energy: -522.677 where: short stacking energy: -225.558 Base-Backbone interact. energy: -1.092 local terms energy: -257.833757 where: bonds (distance) C4'-P energy: -50.016 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -61.330 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: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -906.440171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.440171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.440171 (E_RNA) where: Base-Base interactions energy: -521.571 where: short stacking energy: -235.020 Base-Backbone interact. energy: -0.172 local terms energy: -249.696455 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -65.988 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: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -845.688056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.688056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.088056 (E_RNA) where: Base-Base interactions energy: -482.456 where: short stacking energy: -199.737 Base-Backbone interact. energy: -0.152 local terms energy: -233.480208 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -47.100 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: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -825.887813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.887813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.487813 (E_RNA) where: Base-Base interactions energy: -479.028 where: short stacking energy: -216.062 Base-Backbone interact. energy: -0.238 local terms energy: -215.221425 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -61.187 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: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -741.849258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.849258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.849258 (E_RNA) where: Base-Base interactions energy: -436.476 where: short stacking energy: -182.867 Base-Backbone interact. energy: 4.437 local terms energy: -183.810157 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -37.508 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: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -791.756244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.756244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.756244 (E_RNA) where: Base-Base interactions energy: -448.518 where: short stacking energy: -199.809 Base-Backbone interact. energy: -0.510 local terms energy: -207.728429 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -51.764 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: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -699.844988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.844988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.044988 (E_RNA) where: Base-Base interactions energy: -389.245 where: short stacking energy: -154.437 Base-Backbone interact. energy: 2.164 local terms energy: -184.963965 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -24.564 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: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1005.009349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.009349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.209349 (E_RNA) where: Base-Base interactions energy: -579.166 where: short stacking energy: -271.750 Base-Backbone interact. energy: -1.130 local terms energy: -287.913437 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -61.317 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -76.658 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: 139 Temperature: 0.950000 Total energy: -1003.825091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.825091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.025091 (E_RNA) where: Base-Base interactions energy: -605.267 where: short stacking energy: -256.524 Base-Backbone interact. energy: -0.583 local terms energy: -261.175169 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -66.796 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: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -913.786205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.786205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.386205 (E_RNA) where: Base-Base interactions energy: -531.156 where: short stacking energy: -229.474 Base-Backbone interact. energy: -0.604 local terms energy: -250.626002 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -43.736 tors. eta vs tors. theta energy: -54.674 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: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -907.175685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.175685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.375685 (E_RNA) where: Base-Base interactions energy: -514.669 where: short stacking energy: -220.983 Base-Backbone interact. energy: -0.107 local terms energy: -255.599116 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -65.894 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: 139 Temperature: 1.100000 Total energy: -887.510465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.510465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.510465 (E_RNA) where: Base-Base interactions energy: -514.338 where: short stacking energy: -217.851 Base-Backbone interact. energy: -0.398 local terms energy: -237.774354 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -50.245 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: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -859.123907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.123907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.323907 (E_RNA) where: Base-Base interactions energy: -483.582 where: short stacking energy: -208.385 Base-Backbone interact. energy: -0.685 local terms energy: -238.056459 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -53.271 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: 139 Temperature: 1.200000 Total energy: -794.472880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.472880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.472880 (E_RNA) where: Base-Base interactions energy: -454.231 where: short stacking energy: -192.681 Base-Backbone interact. energy: 0.524 local terms energy: -205.765530 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -50.109 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: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -805.106669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.106669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.706669 (E_RNA) where: Base-Base interactions energy: -453.991 where: short stacking energy: -195.689 Base-Backbone interact. energy: -2.169 local terms energy: -217.545944 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -49.340 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: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -746.270577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.270577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.270577 (E_RNA) where: Base-Base interactions energy: -439.211 where: short stacking energy: -173.650 Base-Backbone interact. energy: -1.342 local terms energy: -179.716941 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -41.463 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: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -697.367456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.367456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.967456 (E_RNA) where: Base-Base interactions energy: -394.334 where: short stacking energy: -160.996 Base-Backbone interact. energy: 1.526 local terms energy: -182.159363 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1004.735192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.735192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.735192 (E_RNA) where: Base-Base interactions energy: -577.233 where: short stacking energy: -270.473 Base-Backbone interact. energy: -0.364 local terms energy: -292.138852 where: bonds (distance) C4'-P energy: -60.157 bonds (distance) P-C4' energy: -57.638 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -78.491 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: 140 Temperature: 0.950000 Total energy: -985.612259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.612259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.812259 (E_RNA) where: Base-Base interactions energy: -579.043 where: short stacking energy: -273.317 Base-Backbone interact. energy: -1.360 local terms energy: -268.409524 where: bonds (distance) C4'-P energy: -57.676 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -68.344 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: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -925.839103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.839103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.239103 (E_RNA) where: Base-Base interactions energy: -539.569 where: short stacking energy: -230.365 Base-Backbone interact. energy: -1.502 local terms energy: -255.168811 where: bonds (distance) C4'-P energy: -54.878 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -62.139 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: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -905.227611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.227611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.427611 (E_RNA) where: Base-Base interactions energy: -510.582 where: short stacking energy: -252.328 Base-Backbone interact. energy: -0.391 local terms energy: -257.455299 where: bonds (distance) C4'-P energy: -59.558 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -62.795 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: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -862.350224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.350224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.350224 (E_RNA) where: Base-Base interactions energy: -486.660 where: short stacking energy: -207.277 Base-Backbone interact. energy: -0.875 local terms energy: -239.815126 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -55.566 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: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -868.389343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.389343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.389343 (E_RNA) where: Base-Base interactions energy: -494.549 where: short stacking energy: -210.919 Base-Backbone interact. energy: -1.043 local terms energy: -237.797084 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -60.204 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: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -788.047687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.047687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.847687 (E_RNA) where: Base-Base interactions energy: -444.013 where: short stacking energy: -186.683 Base-Backbone interact. energy: -1.208 local terms energy: -209.626057 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -44.220 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: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -794.063298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.063298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.263298 (E_RNA) where: Base-Base interactions energy: -443.582 where: short stacking energy: -188.495 Base-Backbone interact. energy: -0.936 local terms energy: -212.744996 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -43.176 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: 140 Temperature: 1.300000 Total energy: -724.969426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.969426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.169426 (E_RNA) where: Base-Base interactions energy: -405.944 where: short stacking energy: -169.673 Base-Backbone interact. energy: -1.321 local terms energy: -189.904449 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -24.469 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: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -711.960710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.960710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.160710 (E_RNA) where: Base-Base interactions energy: -398.536 where: short stacking energy: -166.266 Base-Backbone interact. energy: 0.455 local terms energy: -186.080152 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -26.280 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: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1023.853424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.853424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.053424 (E_RNA) where: Base-Base interactions energy: -605.266 where: short stacking energy: -296.282 Base-Backbone interact. energy: -0.121 local terms energy: -281.667042 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -89.956 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: 141 Temperature: 0.950000 Total energy: -972.406525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.406525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.606525 (E_RNA) where: Base-Base interactions energy: -579.579 where: short stacking energy: -239.743 Base-Backbone interact. energy: -2.783 local terms energy: -253.244222 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -55.485 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -62.027 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: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -927.351335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.351335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.751335 (E_RNA) where: Base-Base interactions energy: -539.505 where: short stacking energy: -242.051 Base-Backbone interact. energy: -1.127 local terms energy: -257.119889 where: bonds (distance) C4'-P energy: -52.992 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -63.387 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: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -883.842343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.842343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.242343 (E_RNA) where: Base-Base interactions energy: -501.234 where: short stacking energy: -219.363 Base-Backbone interact. energy: 3.404 local terms energy: -256.412286 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -47.594 tors. eta vs tors. theta energy: -56.541 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: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -890.838518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.838518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.838518 (E_RNA) where: Base-Base interactions energy: -504.311 where: short stacking energy: -226.191 Base-Backbone interact. energy: -1.037 local terms energy: -250.490657 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -64.679 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: 141 Temperature: 1.150000 Total energy: -818.998669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.998669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.998669 (E_RNA) where: Base-Base interactions energy: -473.191 where: short stacking energy: -191.960 Base-Backbone interact. energy: -1.324 local terms energy: -209.483757 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -40.197 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: 141 Temperature: 1.200000 Total energy: -826.138614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.138614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.138614 (E_RNA) where: Base-Base interactions energy: -468.736 where: short stacking energy: -202.970 Base-Backbone interact. energy: 0.225 local terms energy: -222.627161 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -53.434 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: 141 Temperature: 1.250000 Total energy: -779.416554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.416554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.216554 (E_RNA) where: Base-Base interactions energy: -439.188 where: short stacking energy: -173.837 Base-Backbone interact. energy: -0.701 local terms energy: -206.327849 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -35.580 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: 141 Temperature: 1.300000 Total energy: -746.000901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.000901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.600901 (E_RNA) where: Base-Base interactions energy: -423.613 where: short stacking energy: -186.821 Base-Backbone interact. energy: -1.749 local terms energy: -198.238948 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: -122.400 (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: 141 Temperature: 1.350000 Total energy: -725.047871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.047871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.847871 (E_RNA) where: Base-Base interactions energy: -410.064 where: short stacking energy: -168.184 Base-Backbone interact. energy: 0.619 local terms energy: -191.402729 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -32.669 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: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1018.949460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.949460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.149460 (E_RNA) where: Base-Base interactions energy: -593.999 where: short stacking energy: -282.318 Base-Backbone interact. energy: -0.343 local terms energy: -287.806905 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -86.245 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: 142 Temperature: 0.950000 Total energy: -974.806134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.806134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.806134 (E_RNA) where: Base-Base interactions energy: -575.402 where: short stacking energy: -246.847 Base-Backbone interact. energy: -1.550 local terms energy: -262.854817 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -67.092 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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -927.172380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.172380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.772380 (E_RNA) where: Base-Base interactions energy: -541.470 where: short stacking energy: -239.159 Base-Backbone interact. energy: -1.394 local terms energy: -252.908331 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -41.214 tors. eta vs tors. theta energy: -62.846 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: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -893.775632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.775632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.775632 (E_RNA) where: Base-Base interactions energy: -504.745 where: short stacking energy: -223.122 Base-Backbone interact. energy: -1.062 local terms energy: -252.968214 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -57.706 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: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -859.650469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.650469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.650469 (E_RNA) where: Base-Base interactions energy: -490.973 where: short stacking energy: -210.535 Base-Backbone interact. energy: 0.707 local terms energy: -234.385042 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -47.929 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: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -867.065745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.065745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.065745 (E_RNA) where: Base-Base interactions energy: -488.454 where: short stacking energy: -225.303 Base-Backbone interact. energy: -0.364 local terms energy: -243.247226 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -63.745 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: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -795.328945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.328945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.928945 (E_RNA) where: Base-Base interactions energy: -458.739 where: short stacking energy: -186.835 Base-Backbone interact. energy: -0.613 local terms energy: -204.576867 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -34.041 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: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -790.373735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.373735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.173735 (E_RNA) where: Base-Base interactions energy: -449.915 where: short stacking energy: -194.669 Base-Backbone interact. energy: 1.562 local terms energy: -208.821319 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -45.106 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: 142 Temperature: 1.300000 Total energy: -746.920152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.920152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.520152 (E_RNA) where: Base-Base interactions energy: -423.045 where: short stacking energy: -160.567 Base-Backbone interact. energy: 0.375 local terms energy: -201.850515 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: -122.400 (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: 142 Temperature: 1.350000 Total energy: -716.064609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.064609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.264609 (E_RNA) where: Base-Base interactions energy: -408.873 where: short stacking energy: -170.887 Base-Backbone interact. energy: 2.560 local terms energy: -181.951599 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -37.136 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: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1000.738750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.738750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.938750 (E_RNA) where: Base-Base interactions energy: -574.185 where: short stacking energy: -276.140 Base-Backbone interact. energy: -0.555 local terms energy: -289.197873 where: bonds (distance) C4'-P energy: -59.676 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -60.713 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -77.793 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: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -949.556150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.556150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.756150 (E_RNA) where: Base-Base interactions energy: -571.223 where: short stacking energy: -255.326 Base-Backbone interact. energy: -0.326 local terms energy: -250.207309 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -65.762 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: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -951.997142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.997142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.997142 (E_RNA) where: Base-Base interactions energy: -547.211 where: short stacking energy: -240.212 Base-Backbone interact. energy: -1.826 local terms energy: -267.959429 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -68.667 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: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -903.595077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.595077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.595077 (E_RNA) where: Base-Base interactions energy: -523.092 where: short stacking energy: -223.988 Base-Backbone interact. energy: -2.554 local terms energy: -242.949835 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -58.214 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: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -851.156729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.156729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.756729 (E_RNA) where: Base-Base interactions energy: -478.407 where: short stacking energy: -219.401 Base-Backbone interact. energy: -0.398 local terms energy: -240.951416 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -56.544 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: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -868.482995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.482995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.682995 (E_RNA) where: Base-Base interactions energy: -490.223 where: short stacking energy: -203.185 Base-Backbone interact. energy: -1.285 local terms energy: -240.175015 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -52.921 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: 143 Temperature: 1.200000 Total energy: -810.209822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.209822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.009822 (E_RNA) where: Base-Base interactions energy: -453.210 where: short stacking energy: -196.688 Base-Backbone interact. energy: -0.531 local terms energy: -223.268654 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -57.560 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: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -817.089279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.089279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.089279 (E_RNA) where: Base-Base interactions energy: -469.134 where: short stacking energy: -203.722 Base-Backbone interact. energy: -0.162 local terms energy: -212.793650 where: bonds (distance) C4'-P energy: -54.990 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -45.773 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: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -727.276155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.276155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.476155 (E_RNA) where: Base-Base interactions energy: -430.075 where: short stacking energy: -169.619 Base-Backbone interact. energy: 0.395 local terms energy: -169.795705 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -27.950 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: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -736.025701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.025701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.225701 (E_RNA) where: Base-Base interactions energy: -416.003 where: short stacking energy: -173.974 Base-Backbone interact. energy: 1.173 local terms energy: -193.395987 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -33.639 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: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1000.557887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.557887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.557887 (E_RNA) where: Base-Base interactions energy: -591.332 where: short stacking energy: -264.109 Base-Backbone interact. energy: -1.462 local terms energy: -272.763530 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -59.954 flat angles P-C4'-P energy: -41.877 tors. eta vs tors. theta energy: -70.007 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: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -944.134419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.134419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.534419 (E_RNA) where: Base-Base interactions energy: -548.593 where: short stacking energy: -256.608 Base-Backbone interact. energy: 0.500 local terms energy: -266.441181 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -61.453 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -68.469 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: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -935.223083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.223083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.423083 (E_RNA) where: Base-Base interactions energy: -565.180 where: short stacking energy: -240.587 Base-Backbone interact. energy: -0.039 local terms energy: -233.204080 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -55.175 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: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -891.554728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.554728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.354728 (E_RNA) where: Base-Base interactions energy: -520.408 where: short stacking energy: -210.314 Base-Backbone interact. energy: -0.755 local terms energy: -237.191562 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -60.732 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -53.621 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: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -843.962741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.962741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.562741 (E_RNA) where: Base-Base interactions energy: -490.074 where: short stacking energy: -221.715 Base-Backbone interact. energy: 0.730 local terms energy: -223.219190 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -50.434 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: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -810.044805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.044805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.044805 (E_RNA) where: Base-Base interactions energy: -461.995 where: short stacking energy: -198.486 Base-Backbone interact. energy: 2.971 local terms energy: -216.020431 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -42.466 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: 144 Temperature: 1.200000 Total energy: -853.278476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.278476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.478476 (E_RNA) where: Base-Base interactions energy: -484.005 where: short stacking energy: -210.117 Base-Backbone interact. energy: -0.463 local terms energy: -232.010082 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -61.550 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: 144 Temperature: 1.250000 Total energy: -771.714038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.714038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.514038 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -171.508 Base-Backbone interact. energy: 0.068 local terms energy: -212.290884 where: bonds (distance) C4'-P energy: -55.473 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -36.724 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: 144 Temperature: 1.300000 Total energy: -734.227264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.227264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.227264 (E_RNA) where: Base-Base interactions energy: -397.965 where: short stacking energy: -178.185 Base-Backbone interact. energy: -1.977 local terms energy: -208.285096 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -42.292 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: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -712.129414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.129414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929414 (E_RNA) where: Base-Base interactions energy: -387.876 where: short stacking energy: -144.009 Base-Backbone interact. energy: 0.994 local terms energy: -201.047473 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -32.685 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: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1004.481120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.481120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.681120 (E_RNA) where: Base-Base interactions energy: -579.885 where: short stacking energy: -279.597 Base-Backbone interact. energy: -0.847 local terms energy: -286.949765 where: bonds (distance) C4'-P energy: -53.104 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -43.251 tors. eta vs tors. theta energy: -79.001 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: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -928.850283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.850283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.450283 (E_RNA) where: Base-Base interactions energy: -559.590 where: short stacking energy: -239.452 Base-Backbone interact. energy: -0.642 local terms energy: -237.218651 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -55.349 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -54.210 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: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -937.451982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.451982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.651982 (E_RNA) where: Base-Base interactions energy: -538.393 where: short stacking energy: -242.335 Base-Backbone interact. energy: -0.718 local terms energy: -261.540718 where: bonds (distance) C4'-P energy: -54.857 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -58.388 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -66.718 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: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -915.936253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.936253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.136253 (E_RNA) where: Base-Base interactions energy: -527.458 where: short stacking energy: -236.525 Base-Backbone interact. energy: 0.197 local terms energy: -251.875089 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -62.616 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: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -864.213449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.213449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.813449 (E_RNA) where: Base-Base interactions energy: -499.579 where: short stacking energy: -218.727 Base-Backbone interact. energy: -0.967 local terms energy: -232.267659 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -56.147 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: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -840.276626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.276626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.876626 (E_RNA) where: Base-Base interactions energy: -487.920 where: short stacking energy: -210.193 Base-Backbone interact. energy: -1.650 local terms energy: -219.306051 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -54.179 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: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -781.220905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.220905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.020905 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -188.811 Base-Backbone interact. energy: -0.599 local terms energy: -210.586611 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -47.359 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: 145 Temperature: 1.250000 Total energy: -741.048326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.048326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.448326 (E_RNA) where: Base-Base interactions energy: -414.324 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.979 local terms energy: -196.145375 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -30.599 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: 145 Temperature: 1.300000 Total energy: -751.965159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.965159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.365159 (E_RNA) where: Base-Base interactions energy: -416.718 where: short stacking energy: -174.223 Base-Backbone interact. energy: 0.682 local terms energy: -206.329069 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -38.185 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: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -703.641990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.641990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.241990 (E_RNA) where: Base-Base interactions energy: -392.507 where: short stacking energy: -157.290 Base-Backbone interact. energy: 2.967 local terms energy: -191.701779 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -21.464 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1012.852976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.852976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.052976 (E_RNA) where: Base-Base interactions energy: -593.241 where: short stacking energy: -275.348 Base-Backbone interact. energy: -0.394 local terms energy: -282.418242 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -81.522 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: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -949.510626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.510626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.110626 (E_RNA) where: Base-Base interactions energy: -568.171 where: short stacking energy: -249.025 Base-Backbone interact. energy: -0.140 local terms energy: -249.799393 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -56.589 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: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -936.291220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.291220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.291220 (E_RNA) where: Base-Base interactions energy: -545.701 where: short stacking energy: -237.165 Base-Backbone interact. energy: -0.892 local terms energy: -254.697418 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -54.722 flat angles C4'-P-C4' energy: -60.526 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -60.758 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: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -885.666931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.666931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.866931 (E_RNA) where: Base-Base interactions energy: -505.841 where: short stacking energy: -223.748 Base-Backbone interact. energy: -0.055 local terms energy: -242.970612 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -54.550 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: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -887.778722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.778722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.378722 (E_RNA) where: Base-Base interactions energy: -510.944 where: short stacking energy: -232.195 Base-Backbone interact. energy: 0.452 local terms energy: -245.886535 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -62.338 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: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -876.302312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.302312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.302312 (E_RNA) where: Base-Base interactions energy: -497.584 where: short stacking energy: -220.400 Base-Backbone interact. energy: -0.564 local terms energy: -243.154330 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -69.082 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: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -792.138145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.138145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.738145 (E_RNA) where: Base-Base interactions energy: -442.730 where: short stacking energy: -191.550 Base-Backbone interact. energy: 4.956 local terms energy: -222.963841 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -47.713 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: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -740.442220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.442220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.642220 (E_RNA) where: Base-Base interactions energy: -415.882 where: short stacking energy: -164.956 Base-Backbone interact. energy: -2.449 local terms energy: -194.310521 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -27.931 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: 146 Temperature: 1.300000 Total energy: -717.938009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.938009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.338009 (E_RNA) where: Base-Base interactions energy: -413.748 where: short stacking energy: -170.632 Base-Backbone interact. energy: -2.003 local terms energy: -172.587005 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -23.097 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: 146 Temperature: 1.350000 Total energy: -716.482973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.482973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.282973 (E_RNA) where: Base-Base interactions energy: -401.583 where: short stacking energy: -165.736 Base-Backbone interact. energy: -0.271 local terms energy: -181.429403 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -34.475 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: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1017.844452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.844452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.844452 (E_RNA) where: Base-Base interactions energy: -609.819 where: short stacking energy: -290.208 Base-Backbone interact. energy: 0.594 local terms energy: -273.620117 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -60.020 flat angles P-C4'-P energy: -45.390 tors. eta vs tors. theta energy: -79.487 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: 147 Temperature: 0.950000 Total energy: -960.482768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.482768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.482768 (E_RNA) where: Base-Base interactions energy: -557.419 where: short stacking energy: -235.690 Base-Backbone interact. energy: -1.464 local terms energy: -266.599807 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -55.734 flat angles P-C4'-P energy: -45.191 tors. eta vs tors. theta energy: -63.878 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: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -923.167433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.167433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.767433 (E_RNA) where: Base-Base interactions energy: -535.796 where: short stacking energy: -237.469 Base-Backbone interact. energy: -1.231 local terms energy: -254.740097 where: bonds (distance) C4'-P energy: -57.098 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -56.724 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: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -887.569144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.569144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.569144 (E_RNA) where: Base-Base interactions energy: -518.518 where: short stacking energy: -237.185 Base-Backbone interact. energy: 0.764 local terms energy: -234.815941 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -68.313 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: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -858.938961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.938961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.138961 (E_RNA) where: Base-Base interactions energy: -486.933 where: short stacking energy: -218.572 Base-Backbone interact. energy: 0.467 local terms energy: -235.672784 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -55.612 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: 147 Temperature: 1.150000 Total energy: -840.822186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.822186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.822186 (E_RNA) where: Base-Base interactions energy: -477.413 where: short stacking energy: -205.444 Base-Backbone interact. energy: -0.255 local terms energy: -228.154042 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -51.084 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: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -759.561103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.561103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.561103 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -176.419 Base-Backbone interact. energy: -1.188 local terms energy: -202.183878 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -32.930 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: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -751.563894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.563894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.363894 (E_RNA) where: Base-Base interactions energy: -422.270 where: short stacking energy: -156.104 Base-Backbone interact. energy: -3.023 local terms energy: -202.071540 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -21.127 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: 147 Temperature: 1.300000 Total energy: -734.681883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.681883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.481883 (E_RNA) where: Base-Base interactions energy: -397.802 where: short stacking energy: -149.376 Base-Backbone interact. energy: 1.929 local terms energy: -214.609848 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -57.611 flat angles P-C4'-P energy: -39.861 tors. eta vs tors. theta energy: -31.537 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: 147 Temperature: 1.350000 Total energy: -762.752096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.752096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.152096 (E_RNA) where: Base-Base interactions energy: -430.950 where: short stacking energy: -181.655 Base-Backbone interact. energy: 0.442 local terms energy: -202.644937 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -55.620 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -34.630 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: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1015.865220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.865220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.065220 (E_RNA) where: Base-Base interactions energy: -596.109 where: short stacking energy: -281.978 Base-Backbone interact. energy: 0.008 local terms energy: -282.963909 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -52.279 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -80.517 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: 148 Temperature: 0.950000 Total energy: -959.679239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.679239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.679239 (E_RNA) where: Base-Base interactions energy: -570.727 where: short stacking energy: -245.973 Base-Backbone interact. energy: -1.487 local terms energy: -252.464996 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -40.166 tors. eta vs tors. theta energy: -59.269 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -923.600587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.600587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.800587 (E_RNA) where: Base-Base interactions energy: -550.064 where: short stacking energy: -250.943 Base-Backbone interact. energy: -0.089 local terms energy: -245.648265 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -61.678 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: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -891.851979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.851979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.051979 (E_RNA) where: Base-Base interactions energy: -491.823 where: short stacking energy: -213.531 Base-Backbone interact. energy: -1.099 local terms energy: -262.129911 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -58.591 flat angles P-C4'-P energy: -46.216 tors. eta vs tors. theta energy: -56.001 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: 148 Temperature: 1.100000 Total energy: -844.955156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.955156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.955156 (E_RNA) where: Base-Base interactions energy: -484.737 where: short stacking energy: -213.355 Base-Backbone interact. energy: -0.206 local terms energy: -225.011882 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -54.170 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: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -846.818639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.818639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.818639 (E_RNA) where: Base-Base interactions energy: -491.831 where: short stacking energy: -219.919 Base-Backbone interact. energy: 0.003 local terms energy: -219.991165 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -49.262 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: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -780.540898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.540898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.740898 (E_RNA) where: Base-Base interactions energy: -434.696 where: short stacking energy: -193.640 Base-Backbone interact. energy: -1.000 local terms energy: -208.045034 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -38.901 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: 148 Temperature: 1.250000 Total energy: -762.427335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.427335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.227335 (E_RNA) where: Base-Base interactions energy: -436.824 where: short stacking energy: -182.792 Base-Backbone interact. energy: -0.445 local terms energy: -191.958058 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -42.227 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: 148 Temperature: 1.300000 Total energy: -748.809045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.809045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.609045 (E_RNA) where: Base-Base interactions energy: -414.337 where: short stacking energy: -181.052 Base-Backbone interact. energy: 1.516 local terms energy: -202.788125 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -41.157 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: 148 Temperature: 1.350000 Total energy: -711.750821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.750821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.950821 (E_RNA) where: Base-Base interactions energy: -391.731 where: short stacking energy: -156.905 Base-Backbone interact. energy: -2.643 local terms energy: -180.576938 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -34.228 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: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1010.210656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.210656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.410656 (E_RNA) where: Base-Base interactions energy: -577.028 where: short stacking energy: -273.917 Base-Backbone interact. energy: 0.397 local terms energy: -296.779538 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -60.765 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -81.490 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: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -935.061197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.061197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.261197 (E_RNA) where: Base-Base interactions energy: -562.711 where: short stacking energy: -239.282 Base-Backbone interact. energy: -0.550 local terms energy: -243.999698 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -56.790 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -54.541 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: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -958.852853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.852853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.852853 (E_RNA) where: Base-Base interactions energy: -569.884 where: short stacking energy: -251.118 Base-Backbone interact. energy: -0.482 local terms energy: -253.486287 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -64.808 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: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -926.142393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.142393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.142393 (E_RNA) where: Base-Base interactions energy: -517.430 where: short stacking energy: -240.365 Base-Backbone interact. energy: 0.462 local terms energy: -274.174697 where: bonds (distance) C4'-P energy: -54.847 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -56.397 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -72.512 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: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -873.945877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.945877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.945877 (E_RNA) where: Base-Base interactions energy: -502.818 where: short stacking energy: -225.968 Base-Backbone interact. energy: 0.777 local terms energy: -236.904760 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -56.296 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: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -862.399138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.399138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.599138 (E_RNA) where: Base-Base interactions energy: -496.186 where: short stacking energy: -211.321 Base-Backbone interact. energy: -0.636 local terms energy: -228.777637 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -44.635 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: 149 Temperature: 1.200000 Total energy: -763.020326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.020326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.420326 (E_RNA) where: Base-Base interactions energy: -439.611 where: short stacking energy: -180.876 Base-Backbone interact. energy: 3.536 local terms energy: -197.345283 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -30.049 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: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -760.917816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.917816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.117816 (E_RNA) where: Base-Base interactions energy: -422.354 where: short stacking energy: -187.475 Base-Backbone interact. energy: 0.833 local terms energy: -211.596579 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -40.630 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: 149 Temperature: 1.300000 Total energy: -760.644909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.644909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.844909 (E_RNA) where: Base-Base interactions energy: -439.158 where: short stacking energy: -182.520 Base-Backbone interact. energy: -1.305 local terms energy: -183.382175 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -38.688 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: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -668.423957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.423957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.023957 (E_RNA) where: Base-Base interactions energy: -369.577 where: short stacking energy: -147.714 Base-Backbone interact. energy: -1.406 local terms energy: -175.041036 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1029.984339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.984339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.784339 (E_RNA) where: Base-Base interactions energy: -603.077 where: short stacking energy: -292.261 Base-Backbone interact. energy: -0.252 local terms energy: -293.455279 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -45.501 tors. eta vs tors. theta energy: -88.105 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: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -940.646300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.646300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.046300 (E_RNA) where: Base-Base interactions energy: -545.341 where: short stacking energy: -248.288 Base-Backbone interact. energy: -0.730 local terms energy: -264.975534 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -62.002 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -61.997 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: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -932.931743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.931743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.931743 (E_RNA) where: Base-Base interactions energy: -543.274 where: short stacking energy: -231.790 Base-Backbone interact. energy: -0.066 local terms energy: -254.591892 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -61.550 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: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -905.449690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.449690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.249690 (E_RNA) where: Base-Base interactions energy: -513.055 where: short stacking energy: -244.481 Base-Backbone interact. energy: -0.284 local terms energy: -258.910633 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -64.742 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: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -868.430558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.430558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.430558 (E_RNA) where: Base-Base interactions energy: -485.287 where: short stacking energy: -206.604 Base-Backbone interact. energy: -0.926 local terms energy: -247.217510 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -55.483 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: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -857.628082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.628082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.228082 (E_RNA) where: Base-Base interactions energy: -489.839 where: short stacking energy: -212.011 Base-Backbone interact. energy: -0.416 local terms energy: -235.973490 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -55.631 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: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -816.251417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.251417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.851417 (E_RNA) where: Base-Base interactions energy: -465.320 where: short stacking energy: -213.096 Base-Backbone interact. energy: -2.572 local terms energy: -216.959349 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -54.262 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -52.772 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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -741.895753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.895753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.895753 (E_RNA) where: Base-Base interactions energy: -403.016 where: short stacking energy: -166.905 Base-Backbone interact. energy: -1.826 local terms energy: -211.053370 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -34.637 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: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -776.445043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.445043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.445043 (E_RNA) where: Base-Base interactions energy: -441.713 where: short stacking energy: -188.961 Base-Backbone interact. energy: -0.723 local terms energy: -199.008514 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -52.424 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: 150 Temperature: 1.350000 Total energy: -674.461041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.461041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.661041 (E_RNA) where: Base-Base interactions energy: -386.928 where: short stacking energy: -157.032 Base-Backbone interact. energy: -1.848 local terms energy: -166.885057 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: -118.800 (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: 151 Temperature: 0.900000 Total energy: -1020.129514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.129514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.329514 (E_RNA) where: Base-Base interactions energy: -588.311 where: short stacking energy: -272.768 Base-Backbone interact. energy: -0.085 local terms energy: -294.932934 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -49.008 tors. eta vs tors. theta energy: -81.456 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: 151 Temperature: 0.950000 Total energy: -973.419052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.419052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.419052 (E_RNA) where: Base-Base interactions energy: -573.032 where: short stacking energy: -268.038 Base-Backbone interact. energy: 0.337 local terms energy: -265.724502 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -69.820 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: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -943.087410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.087410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.487410 (E_RNA) where: Base-Base interactions energy: -563.923 where: short stacking energy: -238.450 Base-Backbone interact. energy: -1.605 local terms energy: -247.959247 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -55.144 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -60.161 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: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -901.622519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.622519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.822519 (E_RNA) where: Base-Base interactions energy: -520.058 where: short stacking energy: -241.700 Base-Backbone interact. energy: -0.788 local terms energy: -243.976059 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -58.985 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: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -875.709790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.709790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.309790 (E_RNA) where: Base-Base interactions energy: -504.242 where: short stacking energy: -231.797 Base-Backbone interact. energy: -0.085 local terms energy: -239.982797 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -58.944 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: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -850.091198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.091198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.891198 (E_RNA) where: Base-Base interactions energy: -483.640 where: short stacking energy: -218.974 Base-Backbone interact. energy: -0.026 local terms energy: -233.225618 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -55.818 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -56.089 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: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -815.345813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.345813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.345813 (E_RNA) where: Base-Base interactions energy: -466.458 where: short stacking energy: -197.782 Base-Backbone interact. energy: -1.688 local terms energy: -212.199853 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -43.047 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: 151 Temperature: 1.250000 Total energy: -779.604314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.604314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.804314 (E_RNA) where: Base-Base interactions energy: -434.531 where: short stacking energy: -184.335 Base-Backbone interact. energy: -1.160 local terms energy: -207.113887 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -37.646 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: 151 Temperature: 1.300000 Total energy: -730.643905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.643905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.043905 (E_RNA) where: Base-Base interactions energy: -417.481 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.087 local terms energy: -183.475771 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -38.740 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: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -698.466280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.466280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.266280 (E_RNA) where: Base-Base interactions energy: -421.309 where: short stacking energy: -172.209 Base-Backbone interact. energy: -1.271 local terms energy: -142.686107 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -24.711 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: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1000.503234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.503234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.303234 (E_RNA) where: Base-Base interactions energy: -583.761 where: short stacking energy: -264.686 Base-Backbone interact. energy: 0.509 local terms energy: -284.051778 where: bonds (distance) C4'-P energy: -59.451 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -44.017 tors. eta vs tors. theta energy: -69.338 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: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -967.822785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.822785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.822785 (E_RNA) where: Base-Base interactions energy: -573.407 where: short stacking energy: -258.416 Base-Backbone interact. energy: -0.861 local terms energy: -258.554605 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -71.080 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: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -940.107899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.107899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.707899 (E_RNA) where: Base-Base interactions energy: -560.245 where: short stacking energy: -242.658 Base-Backbone interact. energy: 1.694 local terms energy: -250.157501 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -60.586 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -58.095 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: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -893.242839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.242839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.242839 (E_RNA) where: Base-Base interactions energy: -514.675 where: short stacking energy: -233.305 Base-Backbone interact. energy: -1.711 local terms energy: -241.857153 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -53.518 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: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -901.296280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.296280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.296280 (E_RNA) where: Base-Base interactions energy: -510.072 where: short stacking energy: -227.993 Base-Backbone interact. energy: -0.465 local terms energy: -255.759593 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -61.969 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -62.113 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: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -830.490078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.490078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.490078 (E_RNA) where: Base-Base interactions energy: -457.746 where: short stacking energy: -204.323 Base-Backbone interact. energy: 1.404 local terms energy: -239.147761 where: bonds (distance) C4'-P energy: -56.683 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -50.480 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: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -818.490062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.490062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.490062 (E_RNA) where: Base-Base interactions energy: -459.944 where: short stacking energy: -181.362 Base-Backbone interact. energy: -0.592 local terms energy: -222.954363 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -42.372 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: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -780.427299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.427299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.027299 (E_RNA) where: Base-Base interactions energy: -446.557 where: short stacking energy: -183.745 Base-Backbone interact. energy: -0.998 local terms energy: -201.472872 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -40.214 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: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -716.999245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.999245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.199245 (E_RNA) where: Base-Base interactions energy: -405.819 where: short stacking energy: -170.993 Base-Backbone interact. energy: -2.287 local terms energy: -190.092933 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: -118.800 (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: 152 Temperature: 1.350000 Total energy: -733.026712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.026712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.226712 (E_RNA) where: Base-Base interactions energy: -399.159 where: short stacking energy: -153.112 Base-Backbone interact. energy: 0.564 local terms energy: -206.632642 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -34.514 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: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -999.865238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.865238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.865238 (E_RNA) where: Base-Base interactions energy: -589.064 where: short stacking energy: -270.774 Base-Backbone interact. energy: -0.620 local terms energy: -275.181180 where: bonds (distance) C4'-P energy: -56.648 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -59.375 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -68.667 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: 153 Temperature: 0.950000 Total energy: -970.594928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.594928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.194928 (E_RNA) where: Base-Base interactions energy: -574.606 where: short stacking energy: -255.920 Base-Backbone interact. energy: -1.004 local terms energy: -263.584876 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -61.789 flat angles P-C4'-P energy: -45.861 tors. eta vs tors. theta energy: -58.274 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: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -924.497927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.497927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.897927 (E_RNA) where: Base-Base interactions energy: -543.273 where: short stacking energy: -227.070 Base-Backbone interact. energy: 1.219 local terms energy: -252.843366 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -56.052 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -54.795 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: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -908.427096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.427096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.427096 (E_RNA) where: Base-Base interactions energy: -525.062 where: short stacking energy: -228.955 Base-Backbone interact. energy: -0.913 local terms energy: -247.452064 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -57.562 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -65.506 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: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -853.089268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.089268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.089268 (E_RNA) where: Base-Base interactions energy: -492.218 where: short stacking energy: -207.140 Base-Backbone interact. energy: 1.154 local terms energy: -227.025710 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -57.635 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -45.144 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: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -850.807574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.807574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.407574 (E_RNA) where: Base-Base interactions energy: -492.592 where: short stacking energy: -211.457 Base-Backbone interact. energy: 3.048 local terms energy: -229.863641 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -48.462 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: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -811.277567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.277567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.877567 (E_RNA) where: Base-Base interactions energy: -444.202 where: short stacking energy: -189.702 Base-Backbone interact. energy: -0.669 local terms energy: -235.005951 where: bonds (distance) C4'-P energy: -56.244 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -44.673 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: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -763.440754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.440754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.840754 (E_RNA) where: Base-Base interactions energy: -414.739 where: short stacking energy: -176.846 Base-Backbone interact. energy: -2.236 local terms energy: -216.865761 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -40.681 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: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -759.620006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.620006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.420006 (E_RNA) where: Base-Base interactions energy: -421.225 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.144 local terms energy: -205.051208 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -21.511 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: 153 Temperature: 1.350000 Total energy: -721.587655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.587655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.787655 (E_RNA) where: Base-Base interactions energy: -398.586 where: short stacking energy: -173.819 Base-Backbone interact. energy: 1.498 local terms energy: -196.700322 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -34.835 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: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1004.369906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.369906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.969906 (E_RNA) where: Base-Base interactions energy: -589.445 where: short stacking energy: -266.572 Base-Backbone interact. energy: -0.825 local terms energy: -282.699267 where: bonds (distance) C4'-P energy: -53.469 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -58.309 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -76.954 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: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -963.289254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.289254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.089254 (E_RNA) where: Base-Base interactions energy: -562.066 where: short stacking energy: -261.907 Base-Backbone interact. energy: -1.451 local terms energy: -266.571524 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -59.802 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -70.710 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: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -923.623795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.623795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.223795 (E_RNA) where: Base-Base interactions energy: -546.087 where: short stacking energy: -216.928 Base-Backbone interact. energy: -0.883 local terms energy: -245.253999 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -57.199 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: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -907.005327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.005327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.005327 (E_RNA) where: Base-Base interactions energy: -519.807 where: short stacking energy: -245.006 Base-Backbone interact. energy: -0.807 local terms energy: -251.391239 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -63.092 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -69.304 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: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -867.945951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.945951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.745951 (E_RNA) where: Base-Base interactions energy: -493.517 where: short stacking energy: -208.002 Base-Backbone interact. energy: -1.570 local terms energy: -239.659115 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -52.600 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: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -815.459949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.459949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.459949 (E_RNA) where: Base-Base interactions energy: -482.617 where: short stacking energy: -207.597 Base-Backbone interact. energy: 0.607 local terms energy: -198.450402 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -49.437 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: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -790.348254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.348254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.148254 (E_RNA) where: Base-Base interactions energy: -438.366 where: short stacking energy: -187.922 Base-Backbone interact. energy: -0.665 local terms energy: -218.117589 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -47.445 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: 154 Temperature: 1.250000 Total energy: -759.469876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.469876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.269876 (E_RNA) where: Base-Base interactions energy: -427.549 where: short stacking energy: -182.966 Base-Backbone interact. energy: 1.302 local terms energy: -209.023000 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -43.404 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: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -782.307032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.307032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.507032 (E_RNA) where: Base-Base interactions energy: -449.241 where: short stacking energy: -176.160 Base-Backbone interact. energy: -1.467 local terms energy: -194.799524 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -38.611 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: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -718.545969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.545969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.945969 (E_RNA) where: Base-Base interactions energy: -418.083 where: short stacking energy: -158.232 Base-Backbone interact. energy: 1.580 local terms energy: -172.442794 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -32.428 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: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -995.265026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.265026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.265026 (E_RNA) where: Base-Base interactions energy: -578.197 where: short stacking energy: -269.793 Base-Backbone interact. energy: -2.317 local terms energy: -279.751283 where: bonds (distance) C4'-P energy: -53.600 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -62.817 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -72.129 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: 155 Temperature: 0.950000 Total energy: -968.753555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.753555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.953555 (E_RNA) where: Base-Base interactions energy: -568.812 where: short stacking energy: -258.920 Base-Backbone interact. energy: -0.610 local terms energy: -262.531419 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -72.923 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: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -945.247440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.247440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.447440 (E_RNA) where: Base-Base interactions energy: -561.362 where: short stacking energy: -231.774 Base-Backbone interact. energy: -1.142 local terms energy: -254.944258 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -63.109 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: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -883.714426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.714426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.714426 (E_RNA) where: Base-Base interactions energy: -496.524 where: short stacking energy: -214.476 Base-Backbone interact. energy: -0.217 local terms energy: -251.973372 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -54.635 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: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -881.696843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.696843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.896843 (E_RNA) where: Base-Base interactions energy: -494.058 where: short stacking energy: -219.144 Base-Backbone interact. energy: -1.154 local terms energy: -249.685365 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -54.203 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: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -823.643522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.643522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.643522 (E_RNA) where: Base-Base interactions energy: -451.126 where: short stacking energy: -206.390 Base-Backbone interact. energy: 0.320 local terms energy: -237.837561 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -56.218 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -51.026 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: 155 Temperature: 1.200000 Total energy: -797.799771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.799771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.799771 (E_RNA) where: Base-Base interactions energy: -471.733 where: short stacking energy: -201.845 Base-Backbone interact. energy: -0.112 local terms energy: -190.954502 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -48.090 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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -793.388737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.388737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.388737 (E_RNA) where: Base-Base interactions energy: -433.258 where: short stacking energy: -181.709 Base-Backbone interact. energy: 3.757 local terms energy: -228.886817 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -50.230 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: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -729.322009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.322009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.722009 (E_RNA) where: Base-Base interactions energy: -405.943 where: short stacking energy: -175.188 Base-Backbone interact. energy: -4.014 local terms energy: -189.764775 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -39.982 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: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -744.760864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.760864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.960864 (E_RNA) where: Base-Base interactions energy: -413.051 where: short stacking energy: -180.886 Base-Backbone interact. energy: -1.290 local terms energy: -202.619479 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -41.078 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: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1025.502673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.502673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.702673 (E_RNA) where: Base-Base interactions energy: -608.038 where: short stacking energy: -279.333 Base-Backbone interact. energy: -0.248 local terms energy: -280.416238 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -57.381 flat angles C4'-P-C4' energy: -57.978 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -78.768 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: 156 Temperature: 0.950000 Total energy: -969.531957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.531957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.531957 (E_RNA) where: Base-Base interactions energy: -574.334 where: short stacking energy: -259.503 Base-Backbone interact. energy: -0.426 local terms energy: -259.772318 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -67.279 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: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -957.338437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.338437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.938437 (E_RNA) where: Base-Base interactions energy: -559.713 where: short stacking energy: -249.888 Base-Backbone interact. energy: -1.186 local terms energy: -265.039642 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -62.825 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: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -881.980243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.980243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.980243 (E_RNA) where: Base-Base interactions energy: -495.810 where: short stacking energy: -226.261 Base-Backbone interact. energy: -0.719 local terms energy: -250.451570 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -63.254 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: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -843.040794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.040794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.040794 (E_RNA) where: Base-Base interactions energy: -476.371 where: short stacking energy: -205.133 Base-Backbone interact. energy: -0.941 local terms energy: -230.729024 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -50.628 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: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -842.714661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.714661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.914661 (E_RNA) where: Base-Base interactions energy: -469.919 where: short stacking energy: -203.140 Base-Backbone interact. energy: -0.998 local terms energy: -234.997548 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -51.638 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: 156 Temperature: 1.200000 Total energy: -795.282654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.282654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.482654 (E_RNA) where: Base-Base interactions energy: -446.412 where: short stacking energy: -194.410 Base-Backbone interact. energy: -0.655 local terms energy: -211.415715 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -42.958 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: 156 Temperature: 1.250000 Total energy: -794.595546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.595546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.795546 (E_RNA) where: Base-Base interactions energy: -428.588 where: short stacking energy: -187.640 Base-Backbone interact. energy: -0.402 local terms energy: -228.804927 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -46.648 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: 156 Temperature: 1.300000 Total energy: -767.427959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.427959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.627959 (E_RNA) where: Base-Base interactions energy: -447.760 where: short stacking energy: -192.680 Base-Backbone interact. energy: -0.036 local terms energy: -191.832542 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -33.904 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: 156 Temperature: 1.350000 Total energy: -699.792919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.792919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.392919 (E_RNA) where: Base-Base interactions energy: -384.932 where: short stacking energy: -160.403 Base-Backbone interact. energy: 3.118 local terms energy: -195.579135 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1021.432042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.432042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.632042 (E_RNA) where: Base-Base interactions energy: -609.981 where: short stacking energy: -292.232 Base-Backbone interact. energy: -1.077 local terms energy: -273.573966 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -86.644 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: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -966.738169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.738169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.338169 (E_RNA) where: Base-Base interactions energy: -584.357 where: short stacking energy: -228.177 Base-Backbone interact. energy: -0.895 local terms energy: -250.085657 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -52.242 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: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -964.605936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.605936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.805936 (E_RNA) where: Base-Base interactions energy: -563.160 where: short stacking energy: -251.234 Base-Backbone interact. energy: -0.655 local terms energy: -263.990750 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -63.695 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: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -885.743407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.743407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.943407 (E_RNA) where: Base-Base interactions energy: -508.826 where: short stacking energy: -221.187 Base-Backbone interact. energy: -0.157 local terms energy: -239.959834 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -60.467 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: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -856.408381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.408381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.608381 (E_RNA) where: Base-Base interactions energy: -475.268 where: short stacking energy: -219.439 Base-Backbone interact. energy: 0.626 local terms energy: -244.965854 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -54.390 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: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -836.180031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.180031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.180031 (E_RNA) where: Base-Base interactions energy: -484.261 where: short stacking energy: -211.827 Base-Backbone interact. energy: -1.380 local terms energy: -215.539401 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -55.087 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: 157 Temperature: 1.200000 Total energy: -788.827245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.827245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.627245 (E_RNA) where: Base-Base interactions energy: -443.721 where: short stacking energy: -193.182 Base-Backbone interact. energy: -1.624 local terms energy: -210.281937 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -48.972 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: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -780.021923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.021923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.421923 (E_RNA) where: Base-Base interactions energy: -434.377 where: short stacking energy: -172.231 Base-Backbone interact. energy: -1.703 local terms energy: -214.341906 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -34.141 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: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -765.141399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.141399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.741399 (E_RNA) where: Base-Base interactions energy: -435.938 where: short stacking energy: -180.802 Base-Backbone interact. energy: -0.783 local terms energy: -197.020328 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -38.953 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: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -718.939352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.939352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.339352 (E_RNA) where: Base-Base interactions energy: -407.017 where: short stacking energy: -170.934 Base-Backbone interact. energy: -1.373 local terms energy: -189.948806 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1020.246845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.246845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.446845 (E_RNA) where: Base-Base interactions energy: -586.413 where: short stacking energy: -272.654 Base-Backbone interact. energy: -0.245 local terms energy: -296.788718 where: bonds (distance) C4'-P energy: -56.474 bonds (distance) P-C4' energy: -55.527 flat angles C4'-P-C4' energy: -54.561 flat angles P-C4'-P energy: -49.148 tors. eta vs tors. theta energy: -81.079 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: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -949.517770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.517770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.117770 (E_RNA) where: Base-Base interactions energy: -561.816 where: short stacking energy: -216.958 Base-Backbone interact. energy: 3.988 local terms energy: -260.289353 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -55.403 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -46.651 tors. eta vs tors. theta energy: -50.994 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: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -947.250320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.250320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.450320 (E_RNA) where: Base-Base interactions energy: -540.648 where: short stacking energy: -229.019 Base-Backbone interact. energy: 1.832 local terms energy: -271.634505 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -55.608 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -64.992 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: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -885.514337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.514337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.114337 (E_RNA) where: Base-Base interactions energy: -515.100 where: short stacking energy: -239.057 Base-Backbone interact. energy: -0.461 local terms energy: -238.553029 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -58.100 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: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -869.307121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.307121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.507121 (E_RNA) where: Base-Base interactions energy: -500.825 where: short stacking energy: -231.497 Base-Backbone interact. energy: -0.377 local terms energy: -231.305196 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -58.135 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: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -868.685153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.685153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.885153 (E_RNA) where: Base-Base interactions energy: -492.477 where: short stacking energy: -216.339 Base-Backbone interact. energy: 2.076 local terms energy: -241.484280 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -59.235 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: 158 Temperature: 1.200000 Total energy: -808.070984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.070984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.670984 (E_RNA) where: Base-Base interactions energy: -448.262 where: short stacking energy: -201.552 Base-Backbone interact. energy: -0.411 local terms energy: -227.997910 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -46.475 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: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -764.988231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.988231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.988231 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -181.333 Base-Backbone interact. energy: -1.260 local terms energy: -199.654301 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -39.773 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: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -742.068505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.068505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.068505 (E_RNA) where: Base-Base interactions energy: -432.628 where: short stacking energy: -181.802 Base-Backbone interact. energy: 1.472 local terms energy: -175.912495 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -39.541 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: 158 Temperature: 1.350000 Total energy: -705.020932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.020932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.220932 (E_RNA) where: Base-Base interactions energy: -391.559 where: short stacking energy: -159.503 Base-Backbone interact. energy: -2.352 local terms energy: -183.309987 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -32.277 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: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1005.046706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.046706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.246706 (E_RNA) where: Base-Base interactions energy: -573.048 where: short stacking energy: -277.160 Base-Backbone interact. energy: -0.915 local terms energy: -294.283835 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -44.543 tors. eta vs tors. theta energy: -80.483 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: 159 Temperature: 0.950000 Total energy: -982.457656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.457656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.457656 (E_RNA) where: Base-Base interactions energy: -577.086 where: short stacking energy: -248.219 Base-Backbone interact. energy: 3.793 local terms energy: -274.165145 where: bonds (distance) C4'-P energy: -58.993 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -67.064 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: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -949.447167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.447167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.847167 (E_RNA) where: Base-Base interactions energy: -563.010 where: short stacking energy: -241.308 Base-Backbone interact. energy: -0.121 local terms energy: -256.715931 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -63.623 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -66.128 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: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -881.534654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.534654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.334654 (E_RNA) where: Base-Base interactions energy: -501.275 where: short stacking energy: -222.912 Base-Backbone interact. energy: -0.732 local terms energy: -246.327520 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -59.352 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -61.525 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: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -866.058259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.058259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.058259 (E_RNA) where: Base-Base interactions energy: -495.716 where: short stacking energy: -194.318 Base-Backbone interact. energy: -0.206 local terms energy: -235.135735 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -49.414 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: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -828.153573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.153573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.153573 (E_RNA) where: Base-Base interactions energy: -467.149 where: short stacking energy: -193.861 Base-Backbone interact. energy: -0.515 local terms energy: -225.489937 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -48.685 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: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -820.907015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.907015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.907015 (E_RNA) where: Base-Base interactions energy: -455.667 where: short stacking energy: -197.026 Base-Backbone interact. energy: -2.235 local terms energy: -228.005406 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -48.064 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: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -772.934156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.934156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.534156 (E_RNA) where: Base-Base interactions energy: -443.102 where: short stacking energy: -193.297 Base-Backbone interact. energy: 0.018 local terms energy: -198.450965 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -45.089 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: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -744.346197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.346197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.546197 (E_RNA) where: Base-Base interactions energy: -411.032 where: short stacking energy: -174.385 Base-Backbone interact. energy: 0.371 local terms energy: -205.885202 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -30.290 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: 159 Temperature: 1.350000 Total energy: -728.060306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.060306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.460306 (E_RNA) where: Base-Base interactions energy: -409.358 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.899 local terms energy: -188.203125 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -39.801 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: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1011.790515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.790515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.990515 (E_RNA) where: Base-Base interactions energy: -586.739 where: short stacking energy: -280.008 Base-Backbone interact. energy: -1.208 local terms energy: -287.043848 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -80.907 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: 160 Temperature: 0.950000 Total energy: -959.487544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.487544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.687544 (E_RNA) where: Base-Base interactions energy: -564.475 where: short stacking energy: -247.742 Base-Backbone interact. energy: 0.942 local terms energy: -259.154810 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -63.554 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -922.354355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.354355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.954355 (E_RNA) where: Base-Base interactions energy: -543.737 where: short stacking energy: -227.037 Base-Backbone interact. energy: -0.030 local terms energy: -247.187595 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -45.333 tors. eta vs tors. theta energy: -55.143 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: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -929.260013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.260013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.460013 (E_RNA) where: Base-Base interactions energy: -528.734 where: short stacking energy: -255.128 Base-Backbone interact. energy: -0.656 local terms energy: -263.069460 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -73.415 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -851.597182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.597182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.797182 (E_RNA) where: Base-Base interactions energy: -486.833 where: short stacking energy: -206.141 Base-Backbone interact. energy: -0.564 local terms energy: -227.399630 where: bonds (distance) C4'-P energy: -54.168 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -51.316 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: 160 Temperature: 1.150000 Total energy: -805.003227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.003227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.803227 (E_RNA) where: Base-Base interactions energy: -459.833 where: short stacking energy: -201.117 Base-Backbone interact. energy: 0.385 local terms energy: -212.354986 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -48.844 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: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -816.594248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.594248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.594248 (E_RNA) where: Base-Base interactions energy: -456.789 where: short stacking energy: -193.004 Base-Backbone interact. energy: -2.255 local terms energy: -222.549682 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -53.971 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: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -790.462577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.462577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.662577 (E_RNA) where: Base-Base interactions energy: -469.907 where: short stacking energy: -188.905 Base-Backbone interact. energy: 5.791 local terms energy: -189.546134 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -43.670 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: 160 Temperature: 1.300000 Total energy: -749.459900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.459900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.259900 (E_RNA) where: Base-Base interactions energy: -409.952 where: short stacking energy: -175.427 Base-Backbone interact. energy: -0.289 local terms energy: -215.019103 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -43.117 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: 160 Temperature: 1.350000 Total energy: -741.254835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.254835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.454835 (E_RNA) where: Base-Base interactions energy: -413.046 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.923 local terms energy: -199.485454 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -40.519 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: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1022.742755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.742755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.942755 (E_RNA) where: Base-Base interactions energy: -584.830 where: short stacking energy: -285.247 Base-Backbone interact. energy: -0.417 local terms energy: -300.695444 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -58.165 flat angles C4'-P-C4' energy: -66.500 flat angles P-C4'-P energy: -39.857 tors. eta vs tors. theta energy: -85.159 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: 161 Temperature: 0.950000 Total energy: -978.196415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.196415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.396415 (E_RNA) where: Base-Base interactions energy: -579.815 where: short stacking energy: -251.469 Base-Backbone interact. energy: -0.058 local terms energy: -261.522767 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -59.367 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -46.656 tors. eta vs tors. theta energy: -66.235 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: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -937.888785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.888785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.288785 (E_RNA) where: Base-Base interactions energy: -545.411 where: short stacking energy: -252.119 Base-Backbone interact. energy: 0.511 local terms energy: -263.387896 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -55.805 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -69.519 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: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -923.659391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.659391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.859391 (E_RNA) where: Base-Base interactions energy: -510.204 where: short stacking energy: -247.016 Base-Backbone interact. energy: -0.329 local terms energy: -276.326087 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -55.385 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -75.688 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: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -866.041290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.041290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.841290 (E_RNA) where: Base-Base interactions energy: -502.854 where: short stacking energy: -228.897 Base-Backbone interact. energy: -0.068 local terms energy: -229.919042 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -53.645 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: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -815.718163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.718163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.518163 (E_RNA) where: Base-Base interactions energy: -448.396 where: short stacking energy: -184.504 Base-Backbone interact. energy: -0.647 local terms energy: -233.474696 where: bonds (distance) C4'-P energy: -58.864 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -47.605 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: 161 Temperature: 1.200000 Total energy: -790.775967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.775967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.575967 (E_RNA) where: Base-Base interactions energy: -451.673 where: short stacking energy: -199.855 Base-Backbone interact. energy: -0.884 local terms energy: -205.019748 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -42.998 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: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -806.694179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.694179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.694179 (E_RNA) where: Base-Base interactions energy: -457.639 where: short stacking energy: -206.878 Base-Backbone interact. energy: 8.702 local terms energy: -222.757003 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -47.136 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: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -735.392761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.392761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.792761 (E_RNA) where: Base-Base interactions energy: -408.046 where: short stacking energy: -167.612 Base-Backbone interact. energy: 0.158 local terms energy: -197.904532 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -25.738 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: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -735.423046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.423046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.223046 (E_RNA) where: Base-Base interactions energy: -415.499 where: short stacking energy: -184.667 Base-Backbone interact. energy: -0.514 local terms energy: -195.210310 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -42.883 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: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1014.034008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.034008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.234008 (E_RNA) where: Base-Base interactions energy: -579.276 where: short stacking energy: -272.051 Base-Backbone interact. energy: -0.688 local terms energy: -297.270050 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -67.720 flat angles P-C4'-P energy: -45.231 tors. eta vs tors. theta energy: -78.586 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: 162 Temperature: 0.950000 Total energy: -979.196970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.196970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.996970 (E_RNA) where: Base-Base interactions energy: -571.573 where: short stacking energy: -246.771 Base-Backbone interact. energy: 0.486 local terms energy: -274.909880 where: bonds (distance) C4'-P energy: -57.692 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -44.282 tors. eta vs tors. theta energy: -70.922 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: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -919.925149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.925149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.925149 (E_RNA) where: Base-Base interactions energy: -538.776 where: short stacking energy: -233.437 Base-Backbone interact. energy: -0.570 local terms energy: -245.579000 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -61.762 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -899.429793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.429793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.829793 (E_RNA) where: Base-Base interactions energy: -533.668 where: short stacking energy: -238.117 Base-Backbone interact. energy: -0.176 local terms energy: -235.985465 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -63.871 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: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -855.573363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.573363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.573363 (E_RNA) where: Base-Base interactions energy: -491.076 where: short stacking energy: -211.319 Base-Backbone interact. energy: -0.319 local terms energy: -229.178470 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -51.537 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: 162 Temperature: 1.150000 Total energy: -825.411791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.411791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.611791 (E_RNA) where: Base-Base interactions energy: -478.182 where: short stacking energy: -200.605 Base-Backbone interact. energy: 0.853 local terms energy: -211.282262 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -44.961 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: 162 Temperature: 1.200000 Total energy: -826.365016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.365016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.165016 (E_RNA) where: Base-Base interactions energy: -468.643 where: short stacking energy: -198.612 Base-Backbone interact. energy: -1.062 local terms energy: -223.459874 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -57.674 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: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -803.221634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.221634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.221634 (E_RNA) where: Base-Base interactions energy: -471.597 where: short stacking energy: -198.438 Base-Backbone interact. energy: -2.022 local terms energy: -194.602392 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -44.034 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: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -731.714645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.714645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.914645 (E_RNA) where: Base-Base interactions energy: -394.255 where: short stacking energy: -177.508 Base-Backbone interact. energy: -0.042 local terms energy: -209.617640 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -35.941 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: 162 Temperature: 1.350000 Total energy: -741.283904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.283904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.683904 (E_RNA) where: Base-Base interactions energy: -412.781 where: short stacking energy: -180.229 Base-Backbone interact. energy: -3.253 local terms energy: -195.650558 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -38.318 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: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1010.764144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.764144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.964144 (E_RNA) where: Base-Base interactions energy: -590.629 where: short stacking energy: -277.188 Base-Backbone interact. energy: -0.247 local terms energy: -283.088268 where: bonds (distance) C4'-P energy: -55.271 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -64.661 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -81.080 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: 163 Temperature: 0.950000 Total energy: -997.148491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.148491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.148491 (E_RNA) where: Base-Base interactions energy: -598.682 where: short stacking energy: -265.804 Base-Backbone interact. energy: 2.946 local terms energy: -266.411779 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -57.112 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -68.223 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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -921.996358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.996358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.196358 (E_RNA) where: Base-Base interactions energy: -534.080 where: short stacking energy: -244.301 Base-Backbone interact. energy: 0.007 local terms energy: -251.122737 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -64.879 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: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -909.363381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.363381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.763381 (E_RNA) where: Base-Base interactions energy: -546.681 where: short stacking energy: -230.556 Base-Backbone interact. energy: 0.109 local terms energy: -233.191110 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -50.113 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: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -862.885682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.885682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.885682 (E_RNA) where: Base-Base interactions energy: -486.873 where: short stacking energy: -214.902 Base-Backbone interact. energy: -0.257 local terms energy: -240.755233 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -65.559 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: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -851.748331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.748331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.748331 (E_RNA) where: Base-Base interactions energy: -491.111 where: short stacking energy: -215.001 Base-Backbone interact. energy: 1.748 local terms energy: -227.385396 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -61.316 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: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -818.637484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.637484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.837484 (E_RNA) where: Base-Base interactions energy: -451.862 where: short stacking energy: -183.281 Base-Backbone interact. energy: -0.556 local terms energy: -229.419326 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -47.834 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: 163 Temperature: 1.250000 Total energy: -785.914303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.914303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.514303 (E_RNA) where: Base-Base interactions energy: -450.796 where: short stacking energy: -183.668 Base-Backbone interact. energy: -0.413 local terms energy: -203.305262 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -36.165 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: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -749.938145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.938145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.938145 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -178.538 Base-Backbone interact. energy: -0.441 local terms energy: -196.016710 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -38.915 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: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -714.143601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.143601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.343601 (E_RNA) where: Base-Base interactions energy: -392.950 where: short stacking energy: -165.185 Base-Backbone interact. energy: -1.510 local terms energy: -191.882982 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -37.388 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: 164 Temperature: 0.900000 Total energy: -1028.297124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.297124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.497124 (E_RNA) where: Base-Base interactions energy: -604.743 where: short stacking energy: -263.559 Base-Backbone interact. energy: 2.892 local terms energy: -289.646290 where: bonds (distance) C4'-P energy: -59.462 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -46.110 tors. eta vs tors. theta energy: -72.355 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: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -989.631214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.631214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.831214 (E_RNA) where: Base-Base interactions energy: -575.211 where: short stacking energy: -274.812 Base-Backbone interact. energy: 0.053 local terms energy: -277.672835 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -51.899 flat angles C4'-P-C4' energy: -57.103 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -80.263 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: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -914.672849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.672849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.872849 (E_RNA) where: Base-Base interactions energy: -555.948 where: short stacking energy: -218.846 Base-Backbone interact. energy: -0.691 local terms energy: -230.233170 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -53.974 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: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -869.533582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.533582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.533582 (E_RNA) where: Base-Base interactions energy: -489.183 where: short stacking energy: -199.831 Base-Backbone interact. energy: -0.473 local terms energy: -244.877069 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -50.552 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -55.358 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: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -863.484820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.484820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.284820 (E_RNA) where: Base-Base interactions energy: -482.139 where: short stacking energy: -223.319 Base-Backbone interact. energy: -1.130 local terms energy: -247.016234 where: bonds (distance) C4'-P energy: -54.430 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -50.266 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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -865.420021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.420021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.420021 (E_RNA) where: Base-Base interactions energy: -495.677 where: short stacking energy: -203.407 Base-Backbone interact. energy: -0.170 local terms energy: -234.573694 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -52.340 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: 164 Temperature: 1.200000 Total energy: -823.309997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.309997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.509997 (E_RNA) where: Base-Base interactions energy: -478.504 where: short stacking energy: -207.680 Base-Backbone interact. energy: -0.598 local terms energy: -216.408376 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -50.424 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: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -802.004922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.004922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.804922 (E_RNA) where: Base-Base interactions energy: -451.036 where: short stacking energy: -188.786 Base-Backbone interact. energy: 0.420 local terms energy: -218.188748 where: bonds (distance) C4'-P energy: -56.585 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -44.497 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: 164 Temperature: 1.300000 Total energy: -742.624039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.624039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.024039 (E_RNA) where: Base-Base interactions energy: -413.125 where: short stacking energy: -174.444 Base-Backbone interact. energy: 0.726 local terms energy: -200.624893 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -39.556 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: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -712.898962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.898962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.098962 (E_RNA) where: Base-Base interactions energy: -403.926 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.629 local terms energy: -180.544497 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -31.334 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: 165 Temperature: 0.900000 Total energy: -1025.944184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.944184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.144184 (E_RNA) where: Base-Base interactions energy: -620.992 where: short stacking energy: -274.469 Base-Backbone interact. energy: -0.830 local terms energy: -267.322189 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -62.162 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -71.975 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: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -993.337980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.337980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.337980 (E_RNA) where: Base-Base interactions energy: -566.919 where: short stacking energy: -262.383 Base-Backbone interact. energy: -1.043 local terms energy: -290.376308 where: bonds (distance) C4'-P energy: -55.906 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -45.525 tors. eta vs tors. theta energy: -79.248 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: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -937.333748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.333748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.933748 (E_RNA) where: Base-Base interactions energy: -564.209 where: short stacking energy: -238.121 Base-Backbone interact. energy: 0.237 local terms energy: -241.961938 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -62.043 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: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -880.065138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.065138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.265138 (E_RNA) where: Base-Base interactions energy: -497.042 where: short stacking energy: -216.315 Base-Backbone interact. energy: -0.637 local terms energy: -245.586171 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -59.790 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: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -869.731217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.731217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.531217 (E_RNA) where: Base-Base interactions energy: -487.797 where: short stacking energy: -230.429 Base-Backbone interact. energy: -0.509 local terms energy: -248.224938 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -61.730 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: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -841.908765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.908765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.508765 (E_RNA) where: Base-Base interactions energy: -479.160 where: short stacking energy: -199.821 Base-Backbone interact. energy: -1.047 local terms energy: -230.301939 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -55.542 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -51.519 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: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -833.812840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.812840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.812840 (E_RNA) where: Base-Base interactions energy: -480.895 where: short stacking energy: -220.729 Base-Backbone interact. energy: -0.484 local terms energy: -217.433639 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -59.680 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: 165 Temperature: 1.250000 Total energy: -799.394458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.394458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.594458 (E_RNA) where: Base-Base interactions energy: -448.174 where: short stacking energy: -192.705 Base-Backbone interact. energy: -0.409 local terms energy: -214.011914 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -47.121 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: -738.789196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.789196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.789196 (E_RNA) where: Base-Base interactions energy: -442.492 where: short stacking energy: -176.290 Base-Backbone interact. energy: -2.267 local terms energy: -168.029943 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -32.644 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: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -730.712762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.712762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.112762 (E_RNA) where: Base-Base interactions energy: -404.431 where: short stacking energy: -168.598 Base-Backbone interact. energy: -1.526 local terms energy: -204.155746 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -29.575 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: 166 Temperature: 0.900000 Total energy: -1014.315017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.315017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.715017 (E_RNA) where: Base-Base interactions energy: -608.857 where: short stacking energy: -271.192 Base-Backbone interact. energy: 0.229 local terms energy: -276.087500 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -61.066 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -68.422 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: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -989.370973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.370973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.570973 (E_RNA) where: Base-Base interactions energy: -568.612 where: short stacking energy: -255.860 Base-Backbone interact. energy: -0.380 local terms energy: -283.578455 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -59.755 flat angles P-C4'-P energy: -44.617 tors. eta vs tors. theta energy: -82.900 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: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -932.813367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.813367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.213367 (E_RNA) where: Base-Base interactions energy: -560.507 where: short stacking energy: -230.571 Base-Backbone interact. energy: -0.771 local terms energy: -241.934484 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -56.498 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: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -882.189595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.189595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.989595 (E_RNA) where: Base-Base interactions energy: -508.065 where: short stacking energy: -228.285 Base-Backbone interact. energy: -1.647 local terms energy: -239.277482 where: bonds (distance) C4'-P energy: -58.854 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -58.387 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: 166 Temperature: 1.100000 Total energy: -880.825134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.825134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.625134 (E_RNA) where: Base-Base interactions energy: -496.621 where: short stacking energy: -226.986 Base-Backbone interact. energy: -0.739 local terms energy: -250.265625 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -54.441 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: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -811.606357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.606357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.806357 (E_RNA) where: Base-Base interactions energy: -472.370 where: short stacking energy: -191.892 Base-Backbone interact. energy: -0.357 local terms energy: -202.079526 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -46.618 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: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -835.861176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.861176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.861176 (E_RNA) where: Base-Base interactions energy: -473.201 where: short stacking energy: -213.626 Base-Backbone interact. energy: -0.736 local terms energy: -226.923306 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -49.447 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: 166 Temperature: 1.250000 Total energy: -779.073416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.073416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.873416 (E_RNA) where: Base-Base interactions energy: -433.531 where: short stacking energy: -178.004 Base-Backbone interact. energy: 0.940 local terms energy: -213.283138 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -43.934 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: 166 Temperature: 1.300000 Total energy: -724.239604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.239604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.039604 (E_RNA) where: Base-Base interactions energy: -411.014 where: short stacking energy: -170.391 Base-Backbone interact. energy: -1.242 local terms energy: -187.783143 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -28.456 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: 166 Temperature: 1.350000 Total energy: -739.724103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.724103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.724103 (E_RNA) where: Base-Base interactions energy: -422.261 where: short stacking energy: -174.387 Base-Backbone interact. energy: -0.631 local terms energy: -190.832595 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -37.883 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: 167 Temperature: 0.900000 Total energy: -1016.323767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.323767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.323767 (E_RNA) where: Base-Base interactions energy: -603.032 where: short stacking energy: -279.747 Base-Backbone interact. energy: 0.923 local terms energy: -279.214695 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -58.900 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -72.150 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: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -997.929874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.929874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.129874 (E_RNA) where: Base-Base interactions energy: -581.613 where: short stacking energy: -261.776 Base-Backbone interact. energy: -1.303 local terms energy: -278.213296 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -48.328 tors. eta vs tors. theta energy: -71.123 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: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -951.376804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.376804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.176804 (E_RNA) where: Base-Base interactions energy: -565.809 where: short stacking energy: -234.380 Base-Backbone interact. energy: -0.718 local terms energy: -260.649857 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -63.246 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: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -884.791077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.791077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.591077 (E_RNA) where: Base-Base interactions energy: -496.911 where: short stacking energy: -227.543 Base-Backbone interact. energy: 1.058 local terms energy: -255.737898 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -56.116 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: 167 Temperature: 1.100000 Total energy: -878.176001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.176001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.176001 (E_RNA) where: Base-Base interactions energy: -488.055 where: short stacking energy: -219.914 Base-Backbone interact. energy: -0.408 local terms energy: -254.713604 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -56.359 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -63.658 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: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -837.348277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.348277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.548277 (E_RNA) where: Base-Base interactions energy: -468.570 where: short stacking energy: -199.438 Base-Backbone interact. energy: -2.358 local terms energy: -229.620305 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -51.484 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: 167 Temperature: 1.200000 Total energy: -812.091101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.091101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.291101 (E_RNA) where: Base-Base interactions energy: -445.143 where: short stacking energy: -188.226 Base-Backbone interact. energy: -0.230 local terms energy: -229.917737 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -44.997 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: 167 Temperature: 1.250000 Total energy: -785.283861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.283861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.083861 (E_RNA) where: Base-Base interactions energy: -435.759 where: short stacking energy: -178.367 Base-Backbone interact. energy: 0.940 local terms energy: -217.264546 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -46.436 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: 167 Temperature: 1.300000 Total energy: -754.253087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.253087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.053087 (E_RNA) where: Base-Base interactions energy: -423.625 where: short stacking energy: -183.068 Base-Backbone interact. energy: -2.045 local terms energy: -204.383568 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -34.521 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: 167 Temperature: 1.350000 Total energy: -720.929744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.929744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.929744 (E_RNA) where: Base-Base interactions energy: -414.763 where: short stacking energy: -167.892 Base-Backbone interact. energy: 0.571 local terms energy: -180.738594 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -28.774 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: 168 Temperature: 0.900000 Total energy: -1025.440088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.440088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.640088 (E_RNA) where: Base-Base interactions energy: -625.431 where: short stacking energy: -266.677 Base-Backbone interact. energy: -0.597 local terms energy: -262.612712 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -71.524 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -975.045766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.045766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.245766 (E_RNA) where: Base-Base interactions energy: -571.268 where: short stacking energy: -261.770 Base-Backbone interact. energy: -0.651 local terms energy: -266.327279 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -56.468 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -72.199 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: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -928.865697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.865697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.465697 (E_RNA) where: Base-Base interactions energy: -543.153 where: short stacking energy: -246.484 Base-Backbone interact. energy: -0.285 local terms energy: -254.028099 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -69.555 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: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -906.925622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.925622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.925622 (E_RNA) where: Base-Base interactions energy: -519.562 where: short stacking energy: -223.704 Base-Backbone interact. energy: -0.001 local terms energy: -252.362166 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -57.745 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: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -863.411607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.411607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.211607 (E_RNA) where: Base-Base interactions energy: -492.168 where: short stacking energy: -205.820 Base-Backbone interact. energy: -0.880 local terms energy: -237.163621 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -55.001 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -860.555542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.555542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.555542 (E_RNA) where: Base-Base interactions energy: -483.231 where: short stacking energy: -214.208 Base-Backbone interact. energy: -1.371 local terms energy: -240.953198 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -60.051 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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -823.539423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.539423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.339423 (E_RNA) where: Base-Base interactions energy: -496.097 where: short stacking energy: -203.898 Base-Backbone interact. energy: -0.849 local terms energy: -193.393129 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -51.318 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: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -794.929358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.929358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.129358 (E_RNA) where: Base-Base interactions energy: -442.530 where: short stacking energy: -199.363 Base-Backbone interact. energy: -1.081 local terms energy: -214.517898 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -41.648 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: 168 Temperature: 1.300000 Total energy: -747.794785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.794785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.994785 (E_RNA) where: Base-Base interactions energy: -408.111 where: short stacking energy: -174.882 Base-Backbone interact. energy: 1.741 local terms energy: -213.624897 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -35.218 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: 168 Temperature: 1.350000 Total energy: -743.449483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.449483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.049483 (E_RNA) where: Base-Base interactions energy: -451.965 where: short stacking energy: -182.047 Base-Backbone interact. energy: 2.379 local terms energy: -162.462724 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -28.501 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: 169 Temperature: 0.900000 Total energy: -1004.139684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.139684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.339684 (E_RNA) where: Base-Base interactions energy: -597.155 where: short stacking energy: -247.912 Base-Backbone interact. energy: -0.960 local terms energy: -269.223802 where: bonds (distance) C4'-P energy: -57.004 bonds (distance) P-C4' energy: -59.998 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -64.389 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: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -992.908962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.908962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.908962 (E_RNA) where: Base-Base interactions energy: -583.051 where: short stacking energy: -277.668 Base-Backbone interact. energy: -0.179 local terms energy: -274.678988 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -57.620 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -74.004 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: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -921.204264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.204264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.404264 (E_RNA) where: Base-Base interactions energy: -542.277 where: short stacking energy: -223.092 Base-Backbone interact. energy: 1.123 local terms energy: -252.249873 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -40.219 tors. eta vs tors. theta energy: -50.779 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: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -878.968040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.968040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.568040 (E_RNA) where: Base-Base interactions energy: -504.353 where: short stacking energy: -235.143 Base-Backbone interact. energy: -1.043 local terms energy: -242.172334 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -54.241 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: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -873.357021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.357021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.357021 (E_RNA) where: Base-Base interactions energy: -502.272 where: short stacking energy: -208.551 Base-Backbone interact. energy: -0.482 local terms energy: -235.602646 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -52.768 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: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -870.308507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.308507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.108507 (E_RNA) where: Base-Base interactions energy: -501.894 where: short stacking energy: -201.297 Base-Backbone interact. energy: -0.264 local terms energy: -234.950801 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -44.948 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: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -819.047755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.047755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.247755 (E_RNA) where: Base-Base interactions energy: -462.609 where: short stacking energy: -197.605 Base-Backbone interact. energy: -0.665 local terms energy: -218.973481 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -50.539 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: 169 Temperature: 1.250000 Total energy: -769.391835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.391835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.791835 (E_RNA) where: Base-Base interactions energy: -429.196 where: short stacking energy: -178.366 Base-Backbone interact. energy: -0.721 local terms energy: -209.875293 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -42.728 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: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -712.707527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.707527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.707527 (E_RNA) where: Base-Base interactions energy: -395.811 where: short stacking energy: -171.590 Base-Backbone interact. energy: 0.714 local terms energy: -191.611305 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -31.856 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: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -763.147020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.147020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.547020 (E_RNA) where: Base-Base interactions energy: -447.825 where: short stacking energy: -166.339 Base-Backbone interact. energy: -1.827 local terms energy: -183.895024 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -50.783 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: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1002.235176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.235176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.435176 (E_RNA) where: Base-Base interactions energy: -573.438 where: short stacking energy: -263.958 Base-Backbone interact. energy: -0.203 local terms energy: -291.793454 where: bonds (distance) C4'-P energy: -59.380 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -63.333 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -79.048 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: 170 Temperature: 0.950000 Total energy: -985.221441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.221441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.221441 (E_RNA) where: Base-Base interactions energy: -591.297 where: short stacking energy: -253.032 Base-Backbone interact. energy: 1.228 local terms energy: -260.152404 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -56.327 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -61.667 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: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -931.116270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.116270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.716270 (E_RNA) where: Base-Base interactions energy: -532.929 where: short stacking energy: -248.071 Base-Backbone interact. energy: -0.700 local terms energy: -266.087089 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -62.237 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -57.846 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: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -890.972246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.972246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.772246 (E_RNA) where: Base-Base interactions energy: -512.460 where: short stacking energy: -213.758 Base-Backbone interact. energy: -0.788 local terms energy: -244.523580 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -39.930 tors. eta vs tors. theta energy: -57.816 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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -881.574329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.574329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.174329 (E_RNA) where: Base-Base interactions energy: -497.526 where: short stacking energy: -227.507 Base-Backbone interact. energy: -0.379 local terms energy: -252.269820 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -60.458 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: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -857.943956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.943956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.943956 (E_RNA) where: Base-Base interactions energy: -492.063 where: short stacking energy: -222.781 Base-Backbone interact. energy: -0.451 local terms energy: -230.429658 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -60.413 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: 170 Temperature: 1.200000 Total energy: -800.934032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.934032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.934032 (E_RNA) where: Base-Base interactions energy: -461.003 where: short stacking energy: -210.965 Base-Backbone interact. energy: 0.544 local terms energy: -205.474988 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -54.857 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: 170 Temperature: 1.250000 Total energy: -795.134868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.134868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.734868 (E_RNA) where: Base-Base interactions energy: -449.893 where: short stacking energy: -199.328 Base-Backbone interact. energy: -0.326 local terms energy: -213.515919 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -47.462 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: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -776.267532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.267532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.467532 (E_RNA) where: Base-Base interactions energy: -457.462 where: short stacking energy: -183.836 Base-Backbone interact. energy: 3.237 local terms energy: -194.242173 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -31.865 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: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -707.755013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.755013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.155013 (E_RNA) where: Base-Base interactions energy: -385.443 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.337 local terms energy: -192.375026 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -27.458 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: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -993.367404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.367404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.167404 (E_RNA) where: Base-Base interactions energy: -588.008 where: short stacking energy: -285.149 Base-Backbone interact. energy: -0.228 local terms energy: -271.931356 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -60.199 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -83.427 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: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -977.862104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.862104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.862104 (E_RNA) where: Base-Base interactions energy: -581.894 where: short stacking energy: -257.061 Base-Backbone interact. energy: -0.170 local terms energy: -260.797368 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -58.728 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -64.286 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: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -933.954474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.954474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.354474 (E_RNA) where: Base-Base interactions energy: -548.629 where: short stacking energy: -240.406 Base-Backbone interact. energy: -0.324 local terms energy: -255.401097 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -64.353 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: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -913.804234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.804234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.804234 (E_RNA) where: Base-Base interactions energy: -511.853 where: short stacking energy: -224.248 Base-Backbone interact. energy: -1.182 local terms energy: -265.769239 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -71.573 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: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -889.062317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.062317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.062317 (E_RNA) where: Base-Base interactions energy: -512.185 where: short stacking energy: -225.561 Base-Backbone interact. energy: 0.786 local terms energy: -242.663289 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -52.877 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: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -867.230350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.230350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.830350 (E_RNA) where: Base-Base interactions energy: -493.764 where: short stacking energy: -225.750 Base-Backbone interact. energy: -1.476 local terms energy: -240.590032 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -64.579 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: 171 Temperature: 1.200000 Total energy: -798.754433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.754433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.554433 (E_RNA) where: Base-Base interactions energy: -446.543 where: short stacking energy: -198.809 Base-Backbone interact. energy: -1.541 local terms energy: -217.470890 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -44.098 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: 171 Temperature: 1.250000 Total energy: -783.010617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.010617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.010617 (E_RNA) where: Base-Base interactions energy: -450.963 where: short stacking energy: -184.291 Base-Backbone interact. energy: 2.041 local terms energy: -199.087749 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -33.545 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: 171 Temperature: 1.300000 Total energy: -794.943454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.943454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.943454 (E_RNA) where: Base-Base interactions energy: -456.989 where: short stacking energy: -180.755 Base-Backbone interact. energy: 0.354 local terms energy: -203.308038 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -39.333 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: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -687.220723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.220723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.820723 (E_RNA) where: Base-Base interactions energy: -369.806 where: short stacking energy: -139.386 Base-Backbone interact. energy: -0.908 local terms energy: -194.106493 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -24.473 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: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1020.039291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.039291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.039291 (E_RNA) where: Base-Base interactions energy: -599.273 where: short stacking energy: -264.814 Base-Backbone interact. energy: -0.243 local terms energy: -285.523222 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -62.290 flat angles P-C4'-P energy: -42.915 tors. eta vs tors. theta energy: -76.777 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: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -989.496834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.496834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.496834 (E_RNA) where: Base-Base interactions energy: -573.991 where: short stacking energy: -273.568 Base-Backbone interact. energy: 0.357 local terms energy: -280.863538 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -62.736 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -80.625 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: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -926.434344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.434344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.434344 (E_RNA) where: Base-Base interactions energy: -526.123 where: short stacking energy: -248.261 Base-Backbone interact. energy: -0.336 local terms energy: -264.975816 where: bonds (distance) C4'-P energy: -55.290 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -70.868 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: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -888.908391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.908391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.308391 (E_RNA) where: Base-Base interactions energy: -513.347 where: short stacking energy: -224.476 Base-Backbone interact. energy: 0.759 local terms energy: -246.720445 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -52.504 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: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -883.461651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.461651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.661651 (E_RNA) where: Base-Base interactions energy: -520.423 where: short stacking energy: -227.226 Base-Backbone interact. energy: -1.161 local terms energy: -225.077512 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -53.549 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: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -849.516121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.516121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.516121 (E_RNA) where: Base-Base interactions energy: -482.683 where: short stacking energy: -214.314 Base-Backbone interact. energy: -0.108 local terms energy: -231.724622 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -61.660 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -54.250 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: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -780.802702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.802702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.602702 (E_RNA) where: Base-Base interactions energy: -432.030 where: short stacking energy: -193.555 Base-Backbone interact. energy: -1.225 local terms energy: -214.347262 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -46.457 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: 172 Temperature: 1.250000 Total energy: -789.802832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.802832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.002832 (E_RNA) where: Base-Base interactions energy: -441.952 where: short stacking energy: -188.427 Base-Backbone interact. energy: -0.175 local terms energy: -219.875588 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -47.863 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: 172 Temperature: 1.300000 Total energy: -779.642523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.642523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.642523 (E_RNA) where: Base-Base interactions energy: -447.262 where: short stacking energy: -196.020 Base-Backbone interact. energy: -0.759 local terms energy: -205.621913 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -42.734 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: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -657.926778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.926778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.526778 (E_RNA) where: Base-Base interactions energy: -371.653 where: short stacking energy: -156.855 Base-Backbone interact. energy: -1.015 local terms energy: -171.858658 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -26.625 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: 173 Temperature: 0.900000 Total energy: -1021.558781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.558781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.758781 (E_RNA) where: Base-Base interactions energy: -609.252 where: short stacking energy: -276.758 Base-Backbone interact. energy: -0.817 local terms energy: -274.688793 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -58.819 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -72.367 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: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -955.837437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.837437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.837437 (E_RNA) where: Base-Base interactions energy: -545.064 where: short stacking energy: -251.988 Base-Backbone interact. energy: 3.214 local terms energy: -278.987771 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -75.271 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: 173 Temperature: 1.000000 Total energy: -967.679244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.679244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.879244 (E_RNA) where: Base-Base interactions energy: -561.065 where: short stacking energy: -254.499 Base-Backbone interact. energy: 0.526 local terms energy: -270.340687 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -75.268 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: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -923.214992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.214992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.614992 (E_RNA) where: Base-Base interactions energy: -528.081 where: short stacking energy: -230.967 Base-Backbone interact. energy: -0.424 local terms energy: -265.110443 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -58.826 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -61.418 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: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -883.184364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.184364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.184364 (E_RNA) where: Base-Base interactions energy: -515.236 where: short stacking energy: -221.957 Base-Backbone interact. energy: 0.190 local terms energy: -233.138681 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -46.849 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: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -847.766962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.766962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.966962 (E_RNA) where: Base-Base interactions energy: -479.758 where: short stacking energy: -211.835 Base-Backbone interact. energy: -0.455 local terms energy: -230.753280 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -52.925 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: 173 Temperature: 1.200000 Total energy: -793.430609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.430609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.230609 (E_RNA) where: Base-Base interactions energy: -463.705 where: short stacking energy: -197.842 Base-Backbone interact. energy: -0.839 local terms energy: -195.686923 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -35.756 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: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -773.588854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.588854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.388854 (E_RNA) where: Base-Base interactions energy: -440.206 where: short stacking energy: -171.970 Base-Backbone interact. energy: -1.610 local terms energy: -198.573313 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -41.145 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: 173 Temperature: 1.300000 Total energy: -761.203404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.203404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.203404 (E_RNA) where: Base-Base interactions energy: -440.449 where: short stacking energy: -194.290 Base-Backbone interact. energy: 4.922 local terms energy: -199.675595 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -34.497 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: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -656.658121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.658121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.058121 (E_RNA) where: Base-Base interactions energy: -369.379 where: short stacking energy: -159.469 Base-Backbone interact. energy: 2.668 local terms energy: -178.346750 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -39.049 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: 174 Temperature: 0.900000 Total energy: -1007.163096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.163096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.363096 (E_RNA) where: Base-Base interactions energy: -599.865 where: short stacking energy: -252.557 Base-Backbone interact. energy: 0.598 local terms energy: -271.096328 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -64.123 flat angles P-C4'-P energy: -45.789 tors. eta vs tors. theta energy: -65.246 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: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -951.935097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.935097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.735097 (E_RNA) where: Base-Base interactions energy: -543.447 where: short stacking energy: -253.460 Base-Backbone interact. energy: -0.195 local terms energy: -275.093041 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -69.292 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: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -991.288794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.288794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.288794 (E_RNA) where: Base-Base interactions energy: -571.000 where: short stacking energy: -274.219 Base-Backbone interact. energy: 0.830 local terms energy: -286.118493 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -65.764 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -73.985 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: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -910.314547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.314547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.714547 (E_RNA) where: Base-Base interactions energy: -541.636 where: short stacking energy: -234.585 Base-Backbone interact. energy: 0.536 local terms energy: -239.614369 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -52.285 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: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -876.401254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.401254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.201254 (E_RNA) where: Base-Base interactions energy: -505.773 where: short stacking energy: -215.735 Base-Backbone interact. energy: -0.731 local terms energy: -236.696894 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -57.095 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: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -867.383953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.383953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.983953 (E_RNA) where: Base-Base interactions energy: -506.323 where: short stacking energy: -224.554 Base-Backbone interact. energy: -1.555 local terms energy: -228.106816 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -51.162 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: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -854.689693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.689693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.689693 (E_RNA) where: Base-Base interactions energy: -497.359 where: short stacking energy: -217.255 Base-Backbone interact. energy: -0.841 local terms energy: -221.489635 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -55.633 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: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -778.903378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.903378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.103378 (E_RNA) where: Base-Base interactions energy: -452.011 where: short stacking energy: -184.425 Base-Backbone interact. energy: -0.276 local terms energy: -189.815897 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -42.500 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: 174 Temperature: 1.300000 Total energy: -753.857806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.857806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.657806 (E_RNA) where: Base-Base interactions energy: -444.679 where: short stacking energy: -186.971 Base-Backbone interact. energy: 3.033 local terms energy: -179.011452 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -36.983 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: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -645.576980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.576980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.376980 (E_RNA) where: Base-Base interactions energy: -353.404 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.415 local terms energy: -185.558730 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -27.262 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: 175 Temperature: 0.900000 Total energy: -1015.431628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.431628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.631628 (E_RNA) where: Base-Base interactions energy: -602.394 where: short stacking energy: -254.125 Base-Backbone interact. energy: -0.045 local terms energy: -276.192780 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -68.867 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: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -986.188666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.188666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.988666 (E_RNA) where: Base-Base interactions energy: -586.558 where: short stacking energy: -276.307 Base-Backbone interact. energy: 0.863 local terms energy: -267.293635 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -58.000 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -75.085 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: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -947.267882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.267882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.467882 (E_RNA) where: Base-Base interactions energy: -535.888 where: short stacking energy: -251.273 Base-Backbone interact. energy: -0.338 local terms energy: -274.241419 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -76.428 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: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -908.142392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.142392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.342392 (E_RNA) where: Base-Base interactions energy: -529.824 where: short stacking energy: -231.155 Base-Backbone interact. energy: -1.211 local terms energy: -249.306596 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -62.239 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -65.551 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: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -871.957927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.957927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.957927 (E_RNA) where: Base-Base interactions energy: -491.074 where: short stacking energy: -216.700 Base-Backbone interact. energy: -0.255 local terms energy: -245.629172 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -62.822 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: 175 Temperature: 1.150000 Total energy: -850.581250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.581250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.781250 (E_RNA) where: Base-Base interactions energy: -490.146 where: short stacking energy: -197.420 Base-Backbone interact. energy: -0.685 local terms energy: -222.949521 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -48.832 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: 175 Temperature: 1.200000 Total energy: -834.043633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.043633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.243633 (E_RNA) where: Base-Base interactions energy: -482.283 where: short stacking energy: -192.020 Base-Backbone interact. energy: -0.237 local terms energy: -214.724521 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -43.673 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: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -753.497557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.497557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.497557 (E_RNA) where: Base-Base interactions energy: -424.633 where: short stacking energy: -181.676 Base-Backbone interact. energy: -1.055 local terms energy: -192.809587 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -31.945 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: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -734.339762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.339762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.739762 (E_RNA) where: Base-Base interactions energy: -426.988 where: short stacking energy: -166.879 Base-Backbone interact. energy: -1.346 local terms energy: -176.405882 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -23.713 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: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -661.370443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.370443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.570443 (E_RNA) where: Base-Base interactions energy: -355.364 where: short stacking energy: -143.594 Base-Backbone interact. energy: 2.666 local terms energy: -198.872931 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1019.284441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.284441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.484441 (E_RNA) where: Base-Base interactions energy: -600.556 where: short stacking energy: -278.429 Base-Backbone interact. energy: -0.722 local terms energy: -281.206247 where: bonds (distance) C4'-P energy: -57.655 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -76.857 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: 176 Temperature: 0.950000 Total energy: -994.396499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.396499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.396499 (E_RNA) where: Base-Base interactions energy: -596.932 where: short stacking energy: -257.016 Base-Backbone interact. energy: -1.352 local terms energy: -261.112601 where: bonds (distance) C4'-P energy: -51.310 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -66.679 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: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -931.188279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.188279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.788279 (E_RNA) where: Base-Base interactions energy: -527.110 where: short stacking energy: -245.270 Base-Backbone interact. energy: -0.247 local terms energy: -272.431241 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -60.446 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -44.147 tors. eta vs tors. theta energy: -67.304 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: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -915.169404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.169404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.169404 (E_RNA) where: Base-Base interactions energy: -533.924 where: short stacking energy: -233.850 Base-Backbone interact. energy: -1.100 local terms energy: -254.144941 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -65.448 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: 176 Temperature: 1.100000 Total energy: -879.710135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.710135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.910135 (E_RNA) where: Base-Base interactions energy: -494.308 where: short stacking energy: -202.155 Base-Backbone interact. energy: -0.505 local terms energy: -248.096951 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -60.508 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -52.382 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -833.489309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.489309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.289309 (E_RNA) where: Base-Base interactions energy: -446.715 where: short stacking energy: -192.374 Base-Backbone interact. energy: -0.294 local terms energy: -253.280517 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -52.620 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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -842.479682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.479682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.479682 (E_RNA) where: Base-Base interactions energy: -484.623 where: short stacking energy: -211.171 Base-Backbone interact. energy: -0.171 local terms energy: -222.686329 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -43.729 tors. eta vs tors. theta energy: -51.854 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: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -748.190568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.190568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.390568 (E_RNA) where: Base-Base interactions energy: -425.008 where: short stacking energy: -183.286 Base-Backbone interact. energy: 0.939 local terms energy: -187.321819 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -38.981 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: 176 Temperature: 1.300000 Total energy: -789.824448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.824448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.424448 (E_RNA) where: Base-Base interactions energy: -469.563 where: short stacking energy: -207.955 Base-Backbone interact. energy: -2.800 local terms energy: -186.061941 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -43.248 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: 176 Temperature: 1.350000 Total energy: -662.369739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.369739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.769739 (E_RNA) where: Base-Base interactions energy: -349.614 where: short stacking energy: -159.456 Base-Backbone interact. energy: -2.073 local terms energy: -199.083220 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -995.737049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.737049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.937049 (E_RNA) where: Base-Base interactions energy: -572.157 where: short stacking energy: -266.419 Base-Backbone interact. energy: -1.723 local terms energy: -285.056359 where: bonds (distance) C4'-P energy: -56.220 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -47.509 tors. eta vs tors. theta energy: -73.352 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: 177 Temperature: 0.950000 Total energy: -1007.431540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.431540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.231540 (E_RNA) where: Base-Base interactions energy: -602.422 where: short stacking energy: -262.084 Base-Backbone interact. energy: -0.536 local terms energy: -271.273502 where: bonds (distance) C4'-P energy: -55.569 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -71.945 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: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -925.310595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.310595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.110595 (E_RNA) where: Base-Base interactions energy: -520.518 where: short stacking energy: -238.928 Base-Backbone interact. energy: -0.335 local terms energy: -271.257290 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -60.986 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -72.265 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: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -911.789734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.789734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.189734 (E_RNA) where: Base-Base interactions energy: -547.329 where: short stacking energy: -221.386 Base-Backbone interact. energy: -1.252 local terms energy: -233.608828 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -53.461 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: 177 Temperature: 1.100000 Total energy: -871.728118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.728118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.928118 (E_RNA) where: Base-Base interactions energy: -497.567 where: short stacking energy: -212.999 Base-Backbone interact. energy: -0.391 local terms energy: -236.969420 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -55.758 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: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -854.863825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.863825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.863825 (E_RNA) where: Base-Base interactions energy: -492.307 where: short stacking energy: -223.256 Base-Backbone interact. energy: -1.397 local terms energy: -235.159718 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -56.821 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: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -825.956093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.956093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.956093 (E_RNA) where: Base-Base interactions energy: -475.637 where: short stacking energy: -199.018 Base-Backbone interact. energy: -0.430 local terms energy: -214.889568 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -47.068 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: 177 Temperature: 1.250000 Total energy: -805.765363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.765363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.165363 (E_RNA) where: Base-Base interactions energy: -460.790 where: short stacking energy: -199.971 Base-Backbone interact. energy: -1.706 local terms energy: -213.669478 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -58.071 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -41.545 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: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -742.043633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.043633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.843633 (E_RNA) where: Base-Base interactions energy: -409.822 where: short stacking energy: -179.446 Base-Backbone interact. energy: -0.518 local terms energy: -198.504053 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -41.367 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: 177 Temperature: 1.350000 Total energy: -653.523966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.523966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.323966 (E_RNA) where: Base-Base interactions energy: -348.188 where: short stacking energy: -145.087 Base-Backbone interact. energy: -0.281 local terms energy: -189.854814 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -29.976 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: 178 Temperature: 0.900000 Total energy: -1006.098440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.098440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.298440 (E_RNA) where: Base-Base interactions energy: -605.667 where: short stacking energy: -258.296 Base-Backbone interact. energy: -1.601 local terms energy: -262.030140 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -68.795 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: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -996.825270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.825270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.825270 (E_RNA) where: Base-Base interactions energy: -579.928 where: short stacking energy: -248.038 Base-Backbone interact. energy: -0.791 local terms energy: -281.106960 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -61.546 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -71.073 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: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -934.739306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.739306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.139306 (E_RNA) where: Base-Base interactions energy: -555.963 where: short stacking energy: -238.967 Base-Backbone interact. energy: -0.034 local terms energy: -249.142012 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -58.807 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: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -898.901986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.901986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.901986 (E_RNA) where: Base-Base interactions energy: -514.254 where: short stacking energy: -237.638 Base-Backbone interact. energy: -0.071 local terms energy: -249.576895 where: bonds (distance) C4'-P energy: -51.311 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -56.889 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: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -869.770632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.770632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.370632 (E_RNA) where: Base-Base interactions energy: -503.453 where: short stacking energy: -208.301 Base-Backbone interact. energy: -0.376 local terms energy: -234.541194 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -48.618 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: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -845.221268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.221268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.021268 (E_RNA) where: Base-Base interactions energy: -479.015 where: short stacking energy: -208.320 Base-Backbone interact. energy: -0.103 local terms energy: -232.903149 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -55.676 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: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -820.894776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.894776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.094776 (E_RNA) where: Base-Base interactions energy: -472.148 where: short stacking energy: -182.567 Base-Backbone interact. energy: 0.130 local terms energy: -221.076083 where: bonds (distance) C4'-P energy: -55.855 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -36.667 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: 178 Temperature: 1.250000 Total energy: -802.452656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.452656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.252656 (E_RNA) where: Base-Base interactions energy: -463.683 where: short stacking energy: -183.941 Base-Backbone interact. energy: -1.910 local terms energy: -203.660092 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -45.860 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: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -769.650515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.650515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.050515 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -172.570 Base-Backbone interact. energy: -2.007 local terms energy: -209.040132 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -39.352 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: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -654.101461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.101461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.301461 (E_RNA) where: Base-Base interactions energy: -358.005 where: short stacking energy: -146.619 Base-Backbone interact. energy: -0.796 local terms energy: -185.500293 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -30.159 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: 179 Temperature: 0.900000 Total energy: -1015.003520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.003520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.203520 (E_RNA) where: Base-Base interactions energy: -610.458 where: short stacking energy: -260.940 Base-Backbone interact. energy: 1.505 local terms energy: -269.250693 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -69.027 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: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -995.474895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.474895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.274895 (E_RNA) where: Base-Base interactions energy: -589.677 where: short stacking energy: -262.444 Base-Backbone interact. energy: 2.313 local terms energy: -274.911509 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -59.811 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -74.201 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: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -936.699770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.699770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.099770 (E_RNA) where: Base-Base interactions energy: -550.519 where: short stacking energy: -228.024 Base-Backbone interact. energy: -0.889 local terms energy: -255.692120 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -52.503 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: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -910.681087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.681087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.881087 (E_RNA) where: Base-Base interactions energy: -513.968 where: short stacking energy: -239.405 Base-Backbone interact. energy: -0.094 local terms energy: -259.819287 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -68.721 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: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -910.356349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.356349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.556349 (E_RNA) where: Base-Base interactions energy: -541.767 where: short stacking energy: -238.447 Base-Backbone interact. energy: -0.705 local terms energy: -240.084349 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -58.018 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: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -860.333245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.333245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.333245 (E_RNA) where: Base-Base interactions energy: -486.397 where: short stacking energy: -220.049 Base-Backbone interact. energy: -0.439 local terms energy: -238.497081 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -53.916 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: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -854.044383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.044383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.244383 (E_RNA) where: Base-Base interactions energy: -492.135 where: short stacking energy: -196.455 Base-Backbone interact. energy: -0.876 local terms energy: -224.233112 where: bonds (distance) C4'-P energy: -56.602 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -40.185 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: 179 Temperature: 1.250000 Total energy: -774.031596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.031596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.031596 (E_RNA) where: Base-Base interactions energy: -450.144 where: short stacking energy: -196.498 Base-Backbone interact. energy: 0.646 local terms energy: -189.533438 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -36.276 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: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -764.041968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.041968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.641968 (E_RNA) where: Base-Base interactions energy: -425.595 where: short stacking energy: -170.435 Base-Backbone interact. energy: -2.159 local terms energy: -204.888262 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -32.980 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: 179 Temperature: 1.350000 Total energy: -629.025823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.025823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.025823 (E_RNA) where: Base-Base interactions energy: -323.498 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.772 local terms energy: -187.756061 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: -117.000 (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: 180 Temperature: 0.900000 Total energy: -1019.905737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.905737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.105737 (E_RNA) where: Base-Base interactions energy: -608.365 where: short stacking energy: -256.818 Base-Backbone interact. energy: -1.293 local terms energy: -273.447137 where: bonds (distance) C4'-P energy: -54.383 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -70.131 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: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -988.224159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.224159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.024159 (E_RNA) where: Base-Base interactions energy: -568.837 where: short stacking energy: -261.287 Base-Backbone interact. energy: -2.003 local terms energy: -284.183965 where: bonds (distance) C4'-P energy: -56.042 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -64.900 flat angles P-C4'-P energy: -42.203 tors. eta vs tors. theta energy: -75.775 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: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -929.452023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.452023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.652023 (E_RNA) where: Base-Base interactions energy: -518.185 where: short stacking energy: -240.442 Base-Backbone interact. energy: -0.598 local terms energy: -273.869051 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -46.338 tors. eta vs tors. theta energy: -66.921 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: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -927.328229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.328229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.528229 (E_RNA) where: Base-Base interactions energy: -550.339 where: short stacking energy: -233.688 Base-Backbone interact. energy: -0.107 local terms energy: -249.081990 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -60.762 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: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -873.291136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.291136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.091136 (E_RNA) where: Base-Base interactions energy: -518.942 where: short stacking energy: -227.476 Base-Backbone interact. energy: 1.544 local terms energy: -231.692937 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -50.483 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: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -819.884409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.884409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.484409 (E_RNA) where: Base-Base interactions energy: -452.795 where: short stacking energy: -195.551 Base-Backbone interact. energy: -0.832 local terms energy: -234.857348 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -49.651 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: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -842.406384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.406384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.406384 (E_RNA) where: Base-Base interactions energy: -483.927 where: short stacking energy: -189.040 Base-Backbone interact. energy: -0.667 local terms energy: -222.812431 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -44.038 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: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -780.484833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.484833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.684833 (E_RNA) where: Base-Base interactions energy: -453.266 where: short stacking energy: -197.889 Base-Backbone interact. energy: -0.674 local terms energy: -198.745393 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -45.907 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: 180 Temperature: 1.300000 Total energy: -764.664108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.664108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.664108 (E_RNA) where: Base-Base interactions energy: -422.588 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.966 local terms energy: -206.110163 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -31.013 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: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -644.950632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.950632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.950632 (E_RNA) where: Base-Base interactions energy: -350.442 where: short stacking energy: -155.253 Base-Backbone interact. energy: 1.745 local terms energy: -188.253982 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -23.611 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: 181 Temperature: 0.900000 Total energy: -1015.742987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.742987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.942987 (E_RNA) where: Base-Base interactions energy: -615.430 where: short stacking energy: -257.156 Base-Backbone interact. energy: -0.828 local terms energy: -262.685287 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -56.587 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -69.333 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: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -968.297968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.297968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.497968 (E_RNA) where: Base-Base interactions energy: -542.130 where: short stacking energy: -247.459 Base-Backbone interact. energy: -1.516 local terms energy: -287.852261 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -59.294 flat angles P-C4'-P energy: -46.848 tors. eta vs tors. theta energy: -73.168 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: 181 Temperature: 1.000000 Total energy: -952.777166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.777166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.377166 (E_RNA) where: Base-Base interactions energy: -540.716 where: short stacking energy: -243.478 Base-Backbone interact. energy: -1.964 local terms energy: -278.697115 where: bonds (distance) C4'-P energy: -58.349 bonds (distance) P-C4' energy: -57.785 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -70.926 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: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -910.112806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.112806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.712806 (E_RNA) where: Base-Base interactions energy: -521.219 where: short stacking energy: -215.790 Base-Backbone interact. energy: -0.926 local terms energy: -256.568286 where: bonds (distance) C4'-P energy: -53.207 bonds (distance) P-C4' energy: -57.322 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -56.656 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: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -892.756741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.756741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.156741 (E_RNA) where: Base-Base interactions energy: -529.872 where: short stacking energy: -222.023 Base-Backbone interact. energy: -1.426 local terms energy: -231.858335 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -59.162 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: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -861.861173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.861173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.461173 (E_RNA) where: Base-Base interactions energy: -485.809 where: short stacking energy: -217.173 Base-Backbone interact. energy: 1.535 local terms energy: -246.187443 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -54.968 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -57.160 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: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -812.956713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.956713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.756713 (E_RNA) where: Base-Base interactions energy: -461.782 where: short stacking energy: -197.072 Base-Backbone interact. energy: 0.516 local terms energy: -218.490905 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -51.394 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: 181 Temperature: 1.250000 Total energy: -787.878137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.878137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.678137 (E_RNA) where: Base-Base interactions energy: -469.011 where: short stacking energy: -186.141 Base-Backbone interact. energy: 0.757 local terms energy: -195.424444 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -41.731 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: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -751.547889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.547889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.347889 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -191.501 Base-Backbone interact. energy: 0.353 local terms energy: -183.019616 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -41.070 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: 181 Temperature: 1.350000 Total energy: -644.242889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.242889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.642889 (E_RNA) where: Base-Base interactions energy: -356.397 where: short stacking energy: -160.120 Base-Backbone interact. energy: -1.191 local terms energy: -184.054680 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -54.766 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -28.104 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: 182 Temperature: 0.900000 Total energy: -1001.539288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.539288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.739288 (E_RNA) where: Base-Base interactions energy: -587.561 where: short stacking energy: -238.917 Base-Backbone interact. energy: -0.746 local terms energy: -276.432995 where: bonds (distance) C4'-P energy: -58.589 bonds (distance) P-C4' energy: -58.721 flat angles C4'-P-C4' energy: -56.952 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -61.614 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: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -924.369357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.369357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.369357 (E_RNA) where: Base-Base interactions energy: -526.620 where: short stacking energy: -239.065 Base-Backbone interact. energy: -0.801 local terms energy: -261.948921 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -57.113 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -59.977 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: 182 Temperature: 1.000000 Total energy: -957.091134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.091134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.891134 (E_RNA) where: Base-Base interactions energy: -567.057 where: short stacking energy: -261.167 Base-Backbone interact. energy: 2.693 local terms energy: -259.526829 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -58.113 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -75.898 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: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -905.940900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.940900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.340900 (E_RNA) where: Base-Base interactions energy: -531.544 where: short stacking energy: -238.632 Base-Backbone interact. energy: -1.552 local terms energy: -243.244957 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -65.904 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: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -877.984548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.984548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.184548 (E_RNA) where: Base-Base interactions energy: -523.616 where: short stacking energy: -218.000 Base-Backbone interact. energy: -1.267 local terms energy: -225.301239 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -46.957 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: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -831.859664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.859664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.859664 (E_RNA) where: Base-Base interactions energy: -471.291 where: short stacking energy: -204.483 Base-Backbone interact. energy: -1.036 local terms energy: -224.532524 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -44.179 tors. eta vs tors. theta energy: -51.260 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: 182 Temperature: 1.200000 Total energy: -860.906129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.906129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.906129 (E_RNA) where: Base-Base interactions energy: -503.129 where: short stacking energy: -202.990 Base-Backbone interact. energy: 0.271 local terms energy: -223.048172 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -50.272 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: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -792.776470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.776470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.776470 (E_RNA) where: Base-Base interactions energy: -459.354 where: short stacking energy: -197.847 Base-Backbone interact. energy: 1.508 local terms energy: -199.930501 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -33.801 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: 182 Temperature: 1.300000 Total energy: -769.664310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.664310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.464310 (E_RNA) where: Base-Base interactions energy: -440.774 where: short stacking energy: -185.197 Base-Backbone interact. energy: 3.493 local terms energy: -199.183195 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -43.426 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: 182 Temperature: 1.350000 Total energy: -658.692140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.692140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.692140 (E_RNA) where: Base-Base interactions energy: -380.407 where: short stacking energy: -178.687 Base-Backbone interact. energy: -1.121 local terms energy: -169.164345 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -24.254 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: 183 Temperature: 0.900000 Total energy: -1018.583712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.583712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.583712 (E_RNA) where: Base-Base interactions energy: -613.904 where: short stacking energy: -255.270 Base-Backbone interact. energy: 1.650 local terms energy: -271.329589 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -59.542 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -69.187 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: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -980.493216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.493216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.293216 (E_RNA) where: Base-Base interactions energy: -575.921 where: short stacking energy: -253.356 Base-Backbone interact. energy: -1.442 local terms energy: -269.930094 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -61.312 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -66.094 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: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -941.326254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.326254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.126254 (E_RNA) where: Base-Base interactions energy: -542.679 where: short stacking energy: -253.500 Base-Backbone interact. energy: 0.368 local terms energy: -265.815324 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -54.959 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -75.463 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: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -919.108498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.108498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.508498 (E_RNA) where: Base-Base interactions energy: -549.719 where: short stacking energy: -230.994 Base-Backbone interact. energy: 0.119 local terms energy: -239.907641 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -58.911 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -56.454 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: 183 Temperature: 1.100000 Total energy: -866.989434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.989434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.989434 (E_RNA) where: Base-Base interactions energy: -502.289 where: short stacking energy: -207.576 Base-Backbone interact. energy: 0.961 local terms energy: -239.661558 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -55.376 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -51.464 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: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -869.165970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.165970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.365970 (E_RNA) where: Base-Base interactions energy: -510.196 where: short stacking energy: -225.914 Base-Backbone interact. energy: 0.527 local terms energy: -222.696979 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -56.209 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: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -817.571184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.571184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.771184 (E_RNA) where: Base-Base interactions energy: -467.356 where: short stacking energy: -194.457 Base-Backbone interact. energy: 4.981 local terms energy: -218.395520 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -49.541 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: 183 Temperature: 1.250000 Total energy: -798.286141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.286141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.886141 (E_RNA) where: Base-Base interactions energy: -454.935 where: short stacking energy: -199.719 Base-Backbone interact. energy: -1.332 local terms energy: -210.618810 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -43.397 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: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -774.599525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.599525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.399525 (E_RNA) where: Base-Base interactions energy: -431.831 where: short stacking energy: -181.979 Base-Backbone interact. energy: -0.872 local terms energy: -208.695866 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -47.471 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: 183 Temperature: 1.350000 Total energy: -635.107328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.107328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.107328 (E_RNA) where: Base-Base interactions energy: -352.373 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.179 local terms energy: -174.555225 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -35.769 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: 184 Temperature: 0.900000 Total energy: -1016.855073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.855073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.655073 (E_RNA) where: Base-Base interactions energy: -618.425 where: short stacking energy: -265.196 Base-Backbone interact. energy: -1.635 local terms energy: -263.595330 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -68.216 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: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1001.216547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.216547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.816547 (E_RNA) where: Base-Base interactions energy: -601.284 where: short stacking energy: -278.008 Base-Backbone interact. energy: 0.210 local terms energy: -268.742969 where: bonds (distance) C4'-P energy: -55.357 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -79.254 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: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -933.229929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.229929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.629929 (E_RNA) where: Base-Base interactions energy: -564.581 where: short stacking energy: -240.694 Base-Backbone interact. energy: -1.638 local terms energy: -237.410368 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -54.568 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: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -893.940872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.940872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.740872 (E_RNA) where: Base-Base interactions energy: -509.083 where: short stacking energy: -233.491 Base-Backbone interact. energy: -0.361 local terms energy: -251.297585 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -58.982 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: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -884.304018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.304018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.304018 (E_RNA) where: Base-Base interactions energy: -517.895 where: short stacking energy: -225.486 Base-Backbone interact. energy: -0.324 local terms energy: -240.084755 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -57.395 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -50.254 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: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -879.213240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.213240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.813240 (E_RNA) where: Base-Base interactions energy: -521.562 where: short stacking energy: -217.408 Base-Backbone interact. energy: 4.744 local terms energy: -230.995315 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -53.295 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: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -830.942102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.942102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.142102 (E_RNA) where: Base-Base interactions energy: -486.490 where: short stacking energy: -216.374 Base-Backbone interact. energy: -0.712 local terms energy: -206.939850 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -56.212 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: 184 Temperature: 1.250000 Total energy: -811.955563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.955563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.555563 (E_RNA) where: Base-Base interactions energy: -448.267 where: short stacking energy: -198.353 Base-Backbone interact. energy: 0.409 local terms energy: -232.698247 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -55.016 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: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -780.349746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.349746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.149746 (E_RNA) where: Base-Base interactions energy: -462.236 where: short stacking energy: -192.662 Base-Backbone interact. energy: -0.474 local terms energy: -184.439594 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -43.417 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: 184 Temperature: 1.350000 Total energy: -661.182420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.182420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.182420 (E_RNA) where: Base-Base interactions energy: -370.236 where: short stacking energy: -163.518 Base-Backbone interact. energy: 1.637 local terms energy: -184.583490 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -30.201 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: 185 Temperature: 0.900000 Total energy: -1004.217192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.217192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.017192 (E_RNA) where: Base-Base interactions energy: -597.266 where: short stacking energy: -259.326 Base-Backbone interact. energy: -0.555 local terms energy: -273.195729 where: bonds (distance) C4'-P energy: -58.286 bonds (distance) P-C4' energy: -58.467 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -63.961 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: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1003.827590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.827590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.027590 (E_RNA) where: Base-Base interactions energy: -589.446 where: short stacking energy: -263.799 Base-Backbone interact. energy: -1.032 local terms energy: -276.549577 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -44.845 tors. eta vs tors. theta energy: -75.013 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: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -910.749184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.749184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.949184 (E_RNA) where: Base-Base interactions energy: -538.410 where: short stacking energy: -230.141 Base-Backbone interact. energy: 0.092 local terms energy: -244.631380 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -56.231 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -56.941 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: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -896.070923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.070923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.670923 (E_RNA) where: Base-Base interactions energy: -518.754 where: short stacking energy: -211.104 Base-Backbone interact. energy: -1.147 local terms energy: -244.769520 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -50.699 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: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -869.821816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.821816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.821816 (E_RNA) where: Base-Base interactions energy: -502.493 where: short stacking energy: -220.665 Base-Backbone interact. energy: -0.793 local terms energy: -231.535756 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -61.029 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: 185 Temperature: 1.150000 Total energy: -836.302671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.302671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.302671 (E_RNA) where: Base-Base interactions energy: -481.152 where: short stacking energy: -199.188 Base-Backbone interact. energy: -0.018 local terms energy: -220.132538 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -47.601 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: 185 Temperature: 1.200000 Total energy: -809.330388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.330388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.130388 (E_RNA) where: Base-Base interactions energy: -460.088 where: short stacking energy: -194.362 Base-Backbone interact. energy: 0.498 local terms energy: -216.540550 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -58.712 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -47.328 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: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -801.399479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.399479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.999479 (E_RNA) where: Base-Base interactions energy: -456.349 where: short stacking energy: -181.236 Base-Backbone interact. energy: -0.825 local terms energy: -212.825012 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -41.470 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: 185 Temperature: 1.300000 Total energy: -797.206562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.206562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.006562 (E_RNA) where: Base-Base interactions energy: -441.563 where: short stacking energy: -183.237 Base-Backbone interact. energy: -0.183 local terms energy: -222.260856 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -48.495 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: 185 Temperature: 1.350000 Total energy: -644.491343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.491343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.291343 (E_RNA) where: Base-Base interactions energy: -367.346 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.444 local terms energy: -161.501626 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -21.570 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: 186 Temperature: 0.900000 Total energy: -1007.399882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.399882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.599882 (E_RNA) where: Base-Base interactions energy: -592.792 where: short stacking energy: -241.832 Base-Backbone interact. energy: -1.520 local terms energy: -276.288151 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -60.318 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -66.004 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: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1004.906110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.906110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.106110 (E_RNA) where: Base-Base interactions energy: -577.692 where: short stacking energy: -268.599 Base-Backbone interact. energy: -1.622 local terms energy: -288.792137 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -56.194 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -81.312 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: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -932.710868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.710868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.710868 (E_RNA) where: Base-Base interactions energy: -551.953 where: short stacking energy: -220.666 Base-Backbone interact. energy: -1.344 local terms energy: -253.413935 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -55.942 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: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -907.029798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.029798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.429798 (E_RNA) where: Base-Base interactions energy: -528.765 where: short stacking energy: -222.902 Base-Backbone interact. energy: -0.805 local terms energy: -247.859384 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -63.667 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: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -870.330968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.330968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.930968 (E_RNA) where: Base-Base interactions energy: -502.442 where: short stacking energy: -213.823 Base-Backbone interact. energy: -0.522 local terms energy: -235.967062 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -55.721 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: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -815.035834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.035834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.835834 (E_RNA) where: Base-Base interactions energy: -440.631 where: short stacking energy: -181.309 Base-Backbone interact. energy: -0.991 local terms energy: -240.213799 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -61.467 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -46.919 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: 186 Temperature: 1.200000 Total energy: -808.239896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.239896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.239896 (E_RNA) where: Base-Base interactions energy: -454.695 where: short stacking energy: -181.890 Base-Backbone interact. energy: -1.234 local terms energy: -217.310225 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -46.674 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: 186 Temperature: 1.250000 Total energy: -815.622093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.622093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.422093 (E_RNA) where: Base-Base interactions energy: -445.961 where: short stacking energy: -186.360 Base-Backbone interact. energy: -0.544 local terms energy: -235.916577 where: bonds (distance) C4'-P energy: -54.999 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -47.608 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: 186 Temperature: 1.300000 Total energy: -782.680217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.680217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.480217 (E_RNA) where: Base-Base interactions energy: -457.333 where: short stacking energy: -189.934 Base-Backbone interact. energy: -1.567 local terms energy: -199.580757 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -46.095 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: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -663.060566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.060566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.260566 (E_RNA) where: Base-Base interactions energy: -351.781 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.908 local terms energy: -182.572306 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -23.754 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: 187 Temperature: 0.900000 Total energy: -985.877971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.877971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.677971 (E_RNA) where: Base-Base interactions energy: -574.770 where: short stacking energy: -254.140 Base-Backbone interact. energy: 3.061 local terms energy: -280.969229 where: bonds (distance) C4'-P energy: -58.729 bonds (distance) P-C4' energy: -56.228 flat angles C4'-P-C4' energy: -59.423 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -64.711 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: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -987.423678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.423678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.623678 (E_RNA) where: Base-Base interactions energy: -578.684 where: short stacking energy: -249.243 Base-Backbone interact. energy: 1.832 local terms energy: -273.772542 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -60.104 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -73.774 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: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -927.389537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.389537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.389537 (E_RNA) where: Base-Base interactions energy: -549.848 where: short stacking energy: -227.721 Base-Backbone interact. energy: -1.126 local terms energy: -250.415194 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -56.987 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -54.961 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: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -917.157997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.157997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.357997 (E_RNA) where: Base-Base interactions energy: -540.726 where: short stacking energy: -238.654 Base-Backbone interact. energy: -1.475 local terms energy: -247.156696 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -58.003 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -59.300 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: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -875.654648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.654648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.254648 (E_RNA) where: Base-Base interactions energy: -504.004 where: short stacking energy: -226.667 Base-Backbone interact. energy: -0.383 local terms energy: -239.867128 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -60.642 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: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -857.635507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.635507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.835507 (E_RNA) where: Base-Base interactions energy: -487.325 where: short stacking energy: -214.475 Base-Backbone interact. energy: -1.004 local terms energy: -232.506839 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -57.249 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: 187 Temperature: 1.200000 Total energy: -816.866601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.866601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.466601 (E_RNA) where: Base-Base interactions energy: -457.960 where: short stacking energy: -196.457 Base-Backbone interact. energy: -1.968 local terms energy: -225.538812 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -56.160 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -49.248 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: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -778.033468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.033468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.233468 (E_RNA) where: Base-Base interactions energy: -430.874 where: short stacking energy: -186.462 Base-Backbone interact. energy: -1.198 local terms energy: -209.161981 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -59.774 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -38.039 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: 187 Temperature: 1.300000 Total energy: -783.927866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.927866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.527866 (E_RNA) where: Base-Base interactions energy: -468.605 where: short stacking energy: -172.568 Base-Backbone interact. energy: -1.167 local terms energy: -182.755621 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -41.579 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: 187 Temperature: 1.350000 Total energy: -679.294966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.294966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.094966 (E_RNA) where: Base-Base interactions energy: -367.892 where: short stacking energy: -149.123 Base-Backbone interact. energy: -0.234 local terms energy: -186.968387 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -27.272 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: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1027.808455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.808455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.008455 (E_RNA) where: Base-Base interactions energy: -615.320 where: short stacking energy: -281.566 Base-Backbone interact. energy: -0.351 local terms energy: -275.337454 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -79.964 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: 188 Temperature: 0.950000 Total energy: -970.801879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.801879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.801879 (E_RNA) where: Base-Base interactions energy: -568.644 where: short stacking energy: -246.144 Base-Backbone interact. energy: 1.158 local terms energy: -268.315733 where: bonds (distance) C4'-P energy: -52.575 bonds (distance) P-C4' energy: -57.386 flat angles C4'-P-C4' energy: -59.065 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -64.977 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: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -937.851069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.851069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.051069 (E_RNA) where: Base-Base interactions energy: -556.631 where: short stacking energy: -240.087 Base-Backbone interact. energy: 0.837 local terms energy: -254.257302 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -56.228 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -66.045 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: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -910.661546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.661546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.861546 (E_RNA) where: Base-Base interactions energy: -523.042 where: short stacking energy: -225.784 Base-Backbone interact. energy: -0.016 local terms energy: -259.803535 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -62.457 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: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -854.671017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.671017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.471017 (E_RNA) where: Base-Base interactions energy: -483.071 where: short stacking energy: -209.763 Base-Backbone interact. energy: -1.279 local terms energy: -237.121027 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -54.335 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: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -850.415792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.415792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.415792 (E_RNA) where: Base-Base interactions energy: -497.059 where: short stacking energy: -216.880 Base-Backbone interact. energy: -0.527 local terms energy: -217.829748 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -50.704 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: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -822.263780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.263780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.263780 (E_RNA) where: Base-Base interactions energy: -476.693 where: short stacking energy: -202.667 Base-Backbone interact. energy: -0.849 local terms energy: -209.722343 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -44.682 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: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -799.766146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.766146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.766146 (E_RNA) where: Base-Base interactions energy: -456.284 where: short stacking energy: -200.080 Base-Backbone interact. energy: -1.701 local terms energy: -206.781816 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -45.933 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: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -782.073924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.073924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.873924 (E_RNA) where: Base-Base interactions energy: -444.945 where: short stacking energy: -174.791 Base-Backbone interact. energy: 1.776 local terms energy: -205.704529 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -37.906 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: 188 Temperature: 1.350000 Total energy: -743.047388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.047388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.247388 (E_RNA) where: Base-Base interactions energy: -430.275 where: short stacking energy: -187.370 Base-Backbone interact. energy: 0.529 local terms energy: -185.501324 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -30.787 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: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1024.835936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.835936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.635936 (E_RNA) where: Base-Base interactions energy: -604.691 where: short stacking energy: -272.367 Base-Backbone interact. energy: -0.746 local terms energy: -286.198983 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -65.141 flat angles P-C4'-P energy: -43.763 tors. eta vs tors. theta energy: -74.654 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: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -988.846039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.846039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.846039 (E_RNA) where: Base-Base interactions energy: -569.434 where: short stacking energy: -258.804 Base-Backbone interact. energy: -1.085 local terms energy: -283.326322 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -48.438 tors. eta vs tors. theta energy: -69.498 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: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -918.812970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.812970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.412970 (E_RNA) where: Base-Base interactions energy: -521.888 where: short stacking energy: -222.521 Base-Backbone interact. energy: 1.203 local terms energy: -266.727288 where: bonds (distance) C4'-P energy: -55.545 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -61.984 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: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -864.500045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.500045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.100045 (E_RNA) where: Base-Base interactions energy: -491.341 where: short stacking energy: -218.610 Base-Backbone interact. energy: -1.219 local terms energy: -240.540071 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -55.398 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -48.951 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: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -886.823932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.823932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.023932 (E_RNA) where: Base-Base interactions energy: -537.023 where: short stacking energy: -230.941 Base-Backbone interact. energy: -0.018 local terms energy: -221.983176 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -49.161 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: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -827.775989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.775989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.575989 (E_RNA) where: Base-Base interactions energy: -460.213 where: short stacking energy: -192.733 Base-Backbone interact. energy: -0.846 local terms energy: -233.517177 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -49.309 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: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -844.556093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.556093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.156093 (E_RNA) where: Base-Base interactions energy: -467.566 where: short stacking energy: -213.469 Base-Backbone interact. energy: -0.786 local terms energy: -244.804140 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -56.952 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: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -803.759132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.759132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.959132 (E_RNA) where: Base-Base interactions energy: -460.227 where: short stacking energy: -182.747 Base-Backbone interact. energy: 4.511 local terms energy: -211.243228 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -43.690 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: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -768.726299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.726299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.726299 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -183.310 Base-Backbone interact. energy: -0.068 local terms energy: -208.853822 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -49.837 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: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -728.430319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.430319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.230319 (E_RNA) where: Base-Base interactions energy: -398.752 where: short stacking energy: -151.725 Base-Backbone interact. energy: -2.001 local terms energy: -203.477476 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -22.021 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: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -996.167491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.167491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.367491 (E_RNA) where: Base-Base interactions energy: -580.306 where: short stacking energy: -248.408 Base-Backbone interact. energy: 1.714 local terms energy: -280.774717 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -58.810 flat angles C4'-P-C4' energy: -60.965 flat angles P-C4'-P energy: -42.144 tors. eta vs tors. theta energy: -68.345 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: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -982.061190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.061190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.061190 (E_RNA) where: Base-Base interactions energy: -575.814 where: short stacking energy: -265.377 Base-Backbone interact. energy: -0.684 local terms energy: -270.563782 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -75.473 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: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -927.749364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.749364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.949364 (E_RNA) where: Base-Base interactions energy: -531.726 where: short stacking energy: -241.323 Base-Backbone interact. energy: -0.475 local terms energy: -267.748015 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -59.555 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -68.239 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: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -874.748447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.748447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.948447 (E_RNA) where: Base-Base interactions energy: -489.409 where: short stacking energy: -213.119 Base-Backbone interact. energy: -0.250 local terms energy: -248.290129 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -53.205 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: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -849.552227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.552227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.352227 (E_RNA) where: Base-Base interactions energy: -490.795 where: short stacking energy: -213.794 Base-Backbone interact. energy: 1.401 local terms energy: -226.958197 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -47.597 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: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -871.764162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.764162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.164162 (E_RNA) where: Base-Base interactions energy: -515.488 where: short stacking energy: -223.300 Base-Backbone interact. energy: 2.671 local terms energy: -229.347435 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -54.357 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: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -823.031770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.031770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.031770 (E_RNA) where: Base-Base interactions energy: -467.580 where: short stacking energy: -197.620 Base-Backbone interact. energy: 0.282 local terms energy: -220.733133 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -42.661 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: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -818.102124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.102124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.902124 (E_RNA) where: Base-Base interactions energy: -458.364 where: short stacking energy: -201.887 Base-Backbone interact. energy: -0.121 local terms energy: -226.417090 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -46.057 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: 190 Temperature: 1.300000 Total energy: -764.283741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.283741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.683741 (E_RNA) where: Base-Base interactions energy: -440.922 where: short stacking energy: -164.844 Base-Backbone interact. energy: 1.281 local terms energy: -195.043349 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -21.865 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: 190 Temperature: 1.350000 Total energy: -755.647546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.647546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.647546 (E_RNA) where: Base-Base interactions energy: -410.794 where: short stacking energy: -178.226 Base-Backbone interact. energy: -0.863 local terms energy: -208.990695 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -40.224 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: 191 Temperature: 0.900000 Total energy: -1004.134540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.134540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.934540 (E_RNA) where: Base-Base interactions energy: -580.680 where: short stacking energy: -263.429 Base-Backbone interact. energy: -0.223 local terms energy: -290.031814 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -42.273 tors. eta vs tors. theta energy: -77.573 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: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -987.768823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.768823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.568823 (E_RNA) where: Base-Base interactions energy: -569.839 where: short stacking energy: -255.625 Base-Backbone interact. energy: -0.782 local terms energy: -283.947938 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -59.836 flat angles P-C4'-P energy: -42.777 tors. eta vs tors. theta energy: -76.396 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: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -921.476260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.476260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.076260 (E_RNA) where: Base-Base interactions energy: -551.809 where: short stacking energy: -240.086 Base-Backbone interact. energy: 2.722 local terms energy: -240.989975 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -63.784 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: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -859.796659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.796659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.796659 (E_RNA) where: Base-Base interactions energy: -485.333 where: short stacking energy: -213.559 Base-Backbone interact. energy: -0.423 local terms energy: -239.041423 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -58.719 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: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -846.486559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.486559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.486559 (E_RNA) where: Base-Base interactions energy: -480.156 where: short stacking energy: -195.815 Base-Backbone interact. energy: 0.486 local terms energy: -231.816947 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -50.728 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: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -855.129231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.129231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.529231 (E_RNA) where: Base-Base interactions energy: -501.917 where: short stacking energy: -202.374 Base-Backbone interact. energy: 2.892 local terms energy: -226.503898 where: bonds (distance) C4'-P energy: -56.329 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -48.671 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: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -847.304336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.304336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.504336 (E_RNA) where: Base-Base interactions energy: -478.636 where: short stacking energy: -207.727 Base-Backbone interact. energy: -2.600 local terms energy: -229.268562 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -50.310 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: 191 Temperature: 1.250000 Total energy: -800.322480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.322480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.322480 (E_RNA) where: Base-Base interactions energy: -470.998 where: short stacking energy: -195.518 Base-Backbone interact. energy: 0.188 local terms energy: -203.511609 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -35.822 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: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -804.282970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.282970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.882970 (E_RNA) where: Base-Base interactions energy: -449.509 where: short stacking energy: -182.819 Base-Backbone interact. energy: -0.712 local terms energy: -222.662368 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -52.057 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: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -756.870628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.870628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.070628 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -172.045 Base-Backbone interact. energy: -0.711 local terms energy: -207.388560 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -44.744 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: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1019.752923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.752923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.752923 (E_RNA) where: Base-Base interactions energy: -600.673 where: short stacking energy: -281.287 Base-Backbone interact. energy: -0.663 local terms energy: -283.416668 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -77.871 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: 192 Temperature: 0.950000 Total energy: -986.304551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.304551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.104551 (E_RNA) where: Base-Base interactions energy: -578.214 where: short stacking energy: -259.032 Base-Backbone interact. energy: -0.553 local terms energy: -274.337850 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -55.597 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -68.101 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: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -912.597535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.597535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.197535 (E_RNA) where: Base-Base interactions energy: -527.287 where: short stacking energy: -222.065 Base-Backbone interact. energy: 0.901 local terms energy: -254.811452 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -62.553 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: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -863.844785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.844785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.844785 (E_RNA) where: Base-Base interactions energy: -497.952 where: short stacking energy: -221.493 Base-Backbone interact. energy: 0.052 local terms energy: -230.944130 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -51.823 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: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -869.284854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.284854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.284854 (E_RNA) where: Base-Base interactions energy: -495.002 where: short stacking energy: -217.421 Base-Backbone interact. energy: 1.539 local terms energy: -240.821765 where: bonds (distance) C4'-P energy: -53.687 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -54.305 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: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -848.546283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.546283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.546283 (E_RNA) where: Base-Base interactions energy: -494.378 where: short stacking energy: -208.202 Base-Backbone interact. energy: -0.452 local terms energy: -227.716210 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -53.489 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: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -822.858538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.858538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.058538 (E_RNA) where: Base-Base interactions energy: -490.050 where: short stacking energy: -215.265 Base-Backbone interact. energy: -1.978 local terms energy: -203.030984 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -48.441 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: 192 Temperature: 1.250000 Total energy: -794.327863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.327863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.927863 (E_RNA) where: Base-Base interactions energy: -467.035 where: short stacking energy: -194.272 Base-Backbone interact. energy: 5.031 local terms energy: -200.923571 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -42.238 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: 192 Temperature: 1.300000 Total energy: -770.474690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.474690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.674690 (E_RNA) where: Base-Base interactions energy: -437.075 where: short stacking energy: -189.016 Base-Backbone interact. energy: 0.539 local terms energy: -197.139356 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -39.810 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: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -756.660743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.660743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.660743 (E_RNA) where: Base-Base interactions energy: -409.429 where: short stacking energy: -172.530 Base-Backbone interact. energy: 1.326 local terms energy: -213.558210 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -39.664 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: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1011.441078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.441078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.441078 (E_RNA) where: Base-Base interactions energy: -578.398 where: short stacking energy: -278.267 Base-Backbone interact. energy: -1.092 local terms energy: -296.951025 where: bonds (distance) C4'-P energy: -60.641 bonds (distance) P-C4' energy: -59.326 flat angles C4'-P-C4' energy: -58.864 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -81.224 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: 193 Temperature: 0.950000 Total energy: -973.342530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.342530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.342530 (E_RNA) where: Base-Base interactions energy: -569.555 where: short stacking energy: -250.376 Base-Backbone interact. energy: -0.175 local terms energy: -268.612272 where: bonds (distance) C4'-P energy: -57.486 bonds (distance) P-C4' energy: -54.351 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -65.394 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: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -914.071245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.071245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.671245 (E_RNA) where: Base-Base interactions energy: -540.659 where: short stacking energy: -224.612 Base-Backbone interact. energy: -1.708 local terms energy: -240.304561 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -58.977 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: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -865.741126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.741126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.941126 (E_RNA) where: Base-Base interactions energy: -493.308 where: short stacking energy: -212.988 Base-Backbone interact. energy: -0.894 local terms energy: -234.739640 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -46.467 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: 193 Temperature: 1.100000 Total energy: -848.905567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.905567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.705567 (E_RNA) where: Base-Base interactions energy: -480.769 where: short stacking energy: -208.432 Base-Backbone interact. energy: -1.253 local terms energy: -233.683554 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -48.007 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: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -868.626444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.626444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.026444 (E_RNA) where: Base-Base interactions energy: -493.472 where: short stacking energy: -212.288 Base-Backbone interact. energy: -0.829 local terms energy: -244.724853 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -52.041 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: 193 Temperature: 1.200000 Total energy: -804.900266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.900266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.300266 (E_RNA) where: Base-Base interactions energy: -460.046 where: short stacking energy: -177.694 Base-Backbone interact. energy: -0.986 local terms energy: -214.268062 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -39.886 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: 193 Temperature: 1.250000 Total energy: -806.612018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.612018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.812018 (E_RNA) where: Base-Base interactions energy: -485.697 where: short stacking energy: -205.042 Base-Backbone interact. energy: -0.312 local terms energy: -192.803741 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -47.874 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: 193 Temperature: 1.300000 Total energy: -752.726997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.726997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.126997 (E_RNA) where: Base-Base interactions energy: -434.691 where: short stacking energy: -190.370 Base-Backbone interact. energy: 4.073 local terms energy: -192.508492 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -49.519 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: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -790.728308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.728308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.328308 (E_RNA) where: Base-Base interactions energy: -441.246 where: short stacking energy: -185.683 Base-Backbone interact. energy: -1.907 local terms energy: -216.174699 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -53.283 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: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1012.520570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.520570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.720570 (E_RNA) where: Base-Base interactions energy: -583.346 where: short stacking energy: -273.719 Base-Backbone interact. energy: 1.277 local terms energy: -293.651839 where: bonds (distance) C4'-P energy: -54.677 bonds (distance) P-C4' energy: -56.473 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -87.526 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: 194 Temperature: 0.950000 Total energy: -977.538569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.538569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.338569 (E_RNA) where: Base-Base interactions energy: -574.093 where: short stacking energy: -256.861 Base-Backbone interact. energy: -0.126 local terms energy: -270.119093 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -69.635 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: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -925.964361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.964361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.564361 (E_RNA) where: Base-Base interactions energy: -543.845 where: short stacking energy: -244.694 Base-Backbone interact. energy: -0.162 local terms energy: -250.556663 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -62.394 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: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -877.733128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.733128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.933128 (E_RNA) where: Base-Base interactions energy: -485.227 where: short stacking energy: -217.828 Base-Backbone interact. energy: 0.726 local terms energy: -256.432416 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -55.890 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -59.885 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: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -888.951263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.951263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.351263 (E_RNA) where: Base-Base interactions energy: -523.190 where: short stacking energy: -224.391 Base-Backbone interact. energy: -0.181 local terms energy: -235.979990 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -59.144 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: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -844.119087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.119087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.719087 (E_RNA) where: Base-Base interactions energy: -469.867 where: short stacking energy: -206.165 Base-Backbone interact. energy: -0.704 local terms energy: -242.147855 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -59.947 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -56.831 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: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -848.041516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.041516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.041516 (E_RNA) where: Base-Base interactions energy: -470.267 where: short stacking energy: -212.041 Base-Backbone interact. energy: 1.028 local terms energy: -243.802328 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -61.901 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: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -801.843272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.843272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.643272 (E_RNA) where: Base-Base interactions energy: -466.370 where: short stacking energy: -205.462 Base-Backbone interact. energy: 2.329 local terms energy: -213.601841 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -49.566 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: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -786.733538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.733538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.933538 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -177.255 Base-Backbone interact. energy: 2.154 local terms energy: -221.417852 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -43.685 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: 194 Temperature: 1.350000 Total energy: -718.028197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.028197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.628197 (E_RNA) where: Base-Base interactions energy: -402.295 where: short stacking energy: -180.681 Base-Backbone interact. energy: 6.245 local terms energy: -190.579001 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -40.103 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: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1018.094663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.094663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.894663 (E_RNA) where: Base-Base interactions energy: -588.761 where: short stacking energy: -268.192 Base-Backbone interact. energy: 0.335 local terms energy: -296.469060 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -57.508 flat angles C4'-P-C4' energy: -61.472 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -78.815 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: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -979.122731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.122731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.322731 (E_RNA) where: Base-Base interactions energy: -583.583 where: short stacking energy: -260.714 Base-Backbone interact. energy: -0.685 local terms energy: -258.054756 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -59.269 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -70.018 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: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -924.579900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.579900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.179900 (E_RNA) where: Base-Base interactions energy: -544.978 where: short stacking energy: -229.730 Base-Backbone interact. energy: -0.569 local terms energy: -247.633369 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -61.886 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: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -867.752800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.752800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.752800 (E_RNA) where: Base-Base interactions energy: -495.514 where: short stacking energy: -228.186 Base-Backbone interact. energy: -1.117 local terms energy: -236.121869 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -50.162 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: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -898.833525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.833525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.233525 (E_RNA) where: Base-Base interactions energy: -534.462 where: short stacking energy: -232.361 Base-Backbone interact. energy: -2.120 local terms energy: -232.651095 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -55.578 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: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -877.031286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.031286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.231286 (E_RNA) where: Base-Base interactions energy: -509.702 where: short stacking energy: -229.209 Base-Backbone interact. energy: 1.150 local terms energy: -240.678909 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -58.106 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: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -810.299358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.299358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.499358 (E_RNA) where: Base-Base interactions energy: -455.781 where: short stacking energy: -200.877 Base-Backbone interact. energy: -1.245 local terms energy: -216.473388 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -47.248 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: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -817.403769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.403769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.003769 (E_RNA) where: Base-Base interactions energy: -461.395 where: short stacking energy: -191.165 Base-Backbone interact. energy: -0.510 local terms energy: -224.099277 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -50.731 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: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -771.284007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.284007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.484007 (E_RNA) where: Base-Base interactions energy: -468.713 where: short stacking energy: -189.140 Base-Backbone interact. energy: 0.799 local terms energy: -175.569630 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -28.063 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: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -738.351888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.351888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.151888 (E_RNA) where: Base-Base interactions energy: -423.063 where: short stacking energy: -178.391 Base-Backbone interact. energy: -0.192 local terms energy: -190.896241 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -31.318 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: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1005.483716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.483716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.483716 (E_RNA) where: Base-Base interactions energy: -588.863 where: short stacking energy: -261.943 Base-Backbone interact. energy: -0.987 local terms energy: -280.634335 where: bonds (distance) C4'-P energy: -61.387 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -64.380 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: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1000.508078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.508078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.308078 (E_RNA) where: Base-Base interactions energy: -597.118 where: short stacking energy: -272.604 Base-Backbone interact. energy: -1.010 local terms energy: -269.179935 where: bonds (distance) C4'-P energy: -56.144 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -74.717 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: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -911.834101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.834101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.034101 (E_RNA) where: Base-Base interactions energy: -525.116 where: short stacking energy: -239.951 Base-Backbone interact. energy: -0.613 local terms energy: -249.305722 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -54.540 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: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -916.733792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.733792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.933792 (E_RNA) where: Base-Base interactions energy: -554.367 where: short stacking energy: -219.342 Base-Backbone interact. energy: 1.246 local terms energy: -235.812566 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -53.377 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: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -898.202749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.202749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.602749 (E_RNA) where: Base-Base interactions energy: -523.438 where: short stacking energy: -224.029 Base-Backbone interact. energy: -0.861 local terms energy: -244.304286 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -52.320 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -61.566 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: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -868.228143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.228143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.028143 (E_RNA) where: Base-Base interactions energy: -493.505 where: short stacking energy: -214.817 Base-Backbone interact. energy: 0.906 local terms energy: -242.428297 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -54.826 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: 196 Temperature: 1.200000 Total energy: -831.528718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.528718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.728718 (E_RNA) where: Base-Base interactions energy: -478.064 where: short stacking energy: -212.369 Base-Backbone interact. energy: -1.704 local terms energy: -214.960117 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -54.665 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: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -813.250739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.250739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.050739 (E_RNA) where: Base-Base interactions energy: -464.577 where: short stacking energy: -184.659 Base-Backbone interact. energy: -0.422 local terms energy: -215.051758 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -45.139 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: 196 Temperature: 1.300000 Total energy: -776.483569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.483569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.083569 (E_RNA) where: Base-Base interactions energy: -450.657 where: short stacking energy: -190.259 Base-Backbone interact. energy: 0.328 local terms energy: -194.755259 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -40.919 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: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -739.676212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.676212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.476212 (E_RNA) where: Base-Base interactions energy: -418.300 where: short stacking energy: -166.321 Base-Backbone interact. energy: 0.874 local terms energy: -189.049953 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -36.596 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: 197 Temperature: 0.900000 Total energy: -1009.485685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.485685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.485685 (E_RNA) where: Base-Base interactions energy: -589.850 where: short stacking energy: -280.004 Base-Backbone interact. energy: -0.358 local terms energy: -284.276896 where: bonds (distance) C4'-P energy: -54.180 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -62.052 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -74.301 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: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1006.031855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.031855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.031855 (E_RNA) where: Base-Base interactions energy: -591.437 where: short stacking energy: -271.600 Base-Backbone interact. energy: -1.037 local terms energy: -278.557718 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -77.500 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: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -917.988808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.988808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.788808 (E_RNA) where: Base-Base interactions energy: -530.028 where: short stacking energy: -234.539 Base-Backbone interact. energy: -0.168 local terms energy: -254.593129 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -57.156 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -71.183 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: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -914.798833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.798833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.198833 (E_RNA) where: Base-Base interactions energy: -553.601 where: short stacking energy: -232.819 Base-Backbone interact. energy: -1.299 local terms energy: -230.299381 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -54.494 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: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -891.413348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.413348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.813348 (E_RNA) where: Base-Base interactions energy: -510.275 where: short stacking energy: -205.399 Base-Backbone interact. energy: -1.410 local terms energy: -250.128373 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -58.880 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -57.715 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: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -837.550841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.550841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.150841 (E_RNA) where: Base-Base interactions energy: -462.167 where: short stacking energy: -201.982 Base-Backbone interact. energy: -0.801 local terms energy: -243.182583 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -59.578 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -57.536 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: 197 Temperature: 1.200000 Total energy: -825.543791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.543791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.543791 (E_RNA) where: Base-Base interactions energy: -477.030 where: short stacking energy: -201.501 Base-Backbone interact. energy: -1.202 local terms energy: -212.311444 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -40.262 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: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -809.470635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.470635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.670635 (E_RNA) where: Base-Base interactions energy: -445.373 where: short stacking energy: -193.962 Base-Backbone interact. energy: -0.284 local terms energy: -236.013590 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -53.425 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: 197 Temperature: 1.300000 Total energy: -799.893589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.893589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.893589 (E_RNA) where: Base-Base interactions energy: -459.720 where: short stacking energy: -189.000 Base-Backbone interact. energy: 1.863 local terms energy: -216.037098 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -38.267 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: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -725.233738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.233738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.433738 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -168.393 Base-Backbone interact. energy: -2.002 local terms energy: -191.411510 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -42.505 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: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1046.788422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.788422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.788422 (E_RNA) where: Base-Base interactions energy: -621.416 where: short stacking energy: -289.176 Base-Backbone interact. energy: -0.599 local terms energy: -289.773714 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -58.367 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -83.531 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: 198 Temperature: 0.950000 Total energy: -992.821590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.821590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.021590 (E_RNA) where: Base-Base interactions energy: -580.118 where: short stacking energy: -252.589 Base-Backbone interact. energy: -0.809 local terms energy: -275.094880 where: bonds (distance) C4'-P energy: -54.830 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -69.240 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: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -911.605188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.605188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.805188 (E_RNA) where: Base-Base interactions energy: -545.079 where: short stacking energy: -242.211 Base-Backbone interact. energy: -1.517 local terms energy: -228.209347 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -54.224 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: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -927.551452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.551452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.951452 (E_RNA) where: Base-Base interactions energy: -544.311 where: short stacking energy: -225.764 Base-Backbone interact. energy: 0.522 local terms energy: -254.162901 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -57.955 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -60.093 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: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -906.525834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.525834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.725834 (E_RNA) where: Base-Base interactions energy: -529.981 where: short stacking energy: -236.711 Base-Backbone interact. energy: -0.342 local terms energy: -248.402923 where: bonds (distance) C4'-P energy: -53.648 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -52.278 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -57.716 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: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -860.040921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.040921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.840921 (E_RNA) where: Base-Base interactions energy: -485.223 where: short stacking energy: -217.882 Base-Backbone interact. energy: 0.544 local terms energy: -242.161140 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -55.179 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: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -823.189302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.189302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.189302 (E_RNA) where: Base-Base interactions energy: -468.726 where: short stacking energy: -188.442 Base-Backbone interact. energy: -2.114 local terms energy: -217.349912 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -40.026 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: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -795.004234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.004234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.604234 (E_RNA) where: Base-Base interactions energy: -450.842 where: short stacking energy: -195.706 Base-Backbone interact. energy: 0.248 local terms energy: -213.010438 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -54.788 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: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -717.660322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.660322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.660322 (E_RNA) where: Base-Base interactions energy: -407.157 where: short stacking energy: -163.497 Base-Backbone interact. energy: -1.717 local terms energy: -182.786244 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -28.400 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: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -773.089957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.089957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.689957 (E_RNA) where: Base-Base interactions energy: -446.374 where: short stacking energy: -181.322 Base-Backbone interact. energy: -1.165 local terms energy: -203.151499 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: -122.400 (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: 199 Temperature: 0.900000 Total energy: -1019.234062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.234062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.234062 (E_RNA) where: Base-Base interactions energy: -601.746 where: short stacking energy: -265.424 Base-Backbone interact. energy: -0.037 local terms energy: -282.451075 where: bonds (distance) C4'-P energy: -53.021 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -81.030 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: 199 Temperature: 0.950000 Total energy: -985.895777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.895777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.095777 (E_RNA) where: Base-Base interactions energy: -589.308 where: short stacking energy: -272.448 Base-Backbone interact. energy: -0.597 local terms energy: -259.190379 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -69.669 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: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -948.133827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.133827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.333827 (E_RNA) where: Base-Base interactions energy: -558.389 where: short stacking energy: -234.595 Base-Backbone interact. energy: 0.277 local terms energy: -253.221501 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -61.925 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: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -904.230174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.230174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.630174 (E_RNA) where: Base-Base interactions energy: -543.273 where: short stacking energy: -229.164 Base-Backbone interact. energy: -0.694 local terms energy: -230.663851 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -56.415 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: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -907.532043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.532043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.132043 (E_RNA) where: Base-Base interactions energy: -518.324 where: short stacking energy: -232.970 Base-Backbone interact. energy: -1.728 local terms energy: -256.080695 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -64.790 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: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -873.166728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.166728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.966728 (E_RNA) where: Base-Base interactions energy: -505.435 where: short stacking energy: -215.645 Base-Backbone interact. energy: -1.666 local terms energy: -232.865979 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -56.336 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: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -826.606612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.606612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.806612 (E_RNA) where: Base-Base interactions energy: -459.446 where: short stacking energy: -193.113 Base-Backbone interact. energy: -0.779 local terms energy: -229.582128 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -53.736 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: 199 Temperature: 1.250000 Total energy: -748.830656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.830656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.830656 (E_RNA) where: Base-Base interactions energy: -416.776 where: short stacking energy: -176.427 Base-Backbone interact. energy: -0.201 local terms energy: -205.853860 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -42.642 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: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -747.701637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.701637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.501637 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.860 local terms energy: -203.296896 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -40.077 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: 199 Temperature: 1.350000 Total energy: -766.120058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.120058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.520058 (E_RNA) where: Base-Base interactions energy: -441.455 where: short stacking energy: -166.447 Base-Backbone interact. energy: -1.508 local terms energy: -193.557038 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -34.486 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: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1029.011545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.011545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.811545 (E_RNA) where: Base-Base interactions energy: -617.510 where: short stacking energy: -283.405 Base-Backbone interact. energy: -0.347 local terms energy: -277.955075 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -58.327 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -78.941 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: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -973.040237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.040237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.040237 (E_RNA) where: Base-Base interactions energy: -558.512 where: short stacking energy: -260.943 Base-Backbone interact. energy: 0.082 local terms energy: -279.609693 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -56.214 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -73.488 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: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -935.763217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.763217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.963217 (E_RNA) where: Base-Base interactions energy: -538.717 where: short stacking energy: -224.900 Base-Backbone interact. energy: -0.416 local terms energy: -259.829971 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -55.583 flat angles C4'-P-C4' energy: -61.321 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -60.978 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: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -891.318823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.318823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.718823 (E_RNA) where: Base-Base interactions energy: -534.989 where: short stacking energy: -233.811 Base-Backbone interact. energy: -0.169 local terms energy: -226.560294 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -52.541 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: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -895.329264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.329264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.729264 (E_RNA) where: Base-Base interactions energy: -530.060 where: short stacking energy: -225.468 Base-Backbone interact. energy: -0.554 local terms energy: -235.115217 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -48.203 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: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -834.739370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.739370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.939370 (E_RNA) where: Base-Base interactions energy: -482.035 where: short stacking energy: -208.594 Base-Backbone interact. energy: -1.133 local terms energy: -223.771447 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -56.512 flat angles C4'-P-C4' energy: -54.325 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -42.775 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: 200 Temperature: 1.200000 Total energy: -827.012363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.012363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.012363 (E_RNA) where: Base-Base interactions energy: -458.918 where: short stacking energy: -195.670 Base-Backbone interact. energy: 2.222 local terms energy: -235.316326 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -58.189 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -51.324 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: 200 Temperature: 1.250000 Total energy: -748.067991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.067991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.267991 (E_RNA) where: Base-Base interactions energy: -419.329 where: short stacking energy: -169.035 Base-Backbone interact. energy: -1.338 local terms energy: -199.600621 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -37.879 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: 200 Temperature: 1.300000 Total energy: -762.759692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.759692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.359692 (E_RNA) where: Base-Base interactions energy: -420.903 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.881 local terms energy: -218.575987 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -734.311401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.311401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.511401 (E_RNA) where: Base-Base interactions energy: -404.127 where: short stacking energy: -172.437 Base-Backbone interact. energy: -0.256 local terms energy: -193.128099 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -36.292 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: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1049.273482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.273482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.273482 (E_RNA) where: Base-Base interactions energy: -627.139 where: short stacking energy: -284.202 Base-Backbone interact. energy: -0.040 local terms energy: -287.094179 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -54.987 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -81.597 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: 201 Temperature: 0.950000 Total energy: -983.151310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.151310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.351310 (E_RNA) where: Base-Base interactions energy: -587.246 where: short stacking energy: -268.240 Base-Backbone interact. energy: -0.255 local terms energy: -258.850282 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -47.088 tors. eta vs tors. theta energy: -68.375 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: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -915.253207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.253207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.453207 (E_RNA) where: Base-Base interactions energy: -542.767 where: short stacking energy: -248.467 Base-Backbone interact. energy: -1.338 local terms energy: -234.347468 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -58.714 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: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -900.757616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.757616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.157616 (E_RNA) where: Base-Base interactions energy: -528.104 where: short stacking energy: -217.597 Base-Backbone interact. energy: -1.424 local terms energy: -241.630150 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -57.495 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -50.256 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: 201 Temperature: 1.100000 Total energy: -864.282718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.282718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.682718 (E_RNA) where: Base-Base interactions energy: -505.333 where: short stacking energy: -209.108 Base-Backbone interact. energy: -1.081 local terms energy: -237.268475 where: bonds (distance) C4'-P energy: -57.884 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -57.360 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -854.368690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.368690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.568690 (E_RNA) where: Base-Base interactions energy: -480.933 where: short stacking energy: -207.786 Base-Backbone interact. energy: -0.689 local terms energy: -235.947468 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -57.669 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: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -834.147084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.147084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.347084 (E_RNA) where: Base-Base interactions energy: -472.554 where: short stacking energy: -212.469 Base-Backbone interact. energy: -0.051 local terms energy: -233.741830 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -51.225 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: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -765.746745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.746745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.946745 (E_RNA) where: Base-Base interactions energy: -423.177 where: short stacking energy: -176.376 Base-Backbone interact. energy: -2.167 local terms energy: -212.602244 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -46.663 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: 201 Temperature: 1.300000 Total energy: -767.393457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.393457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.993457 (E_RNA) where: Base-Base interactions energy: -436.958 where: short stacking energy: -177.506 Base-Backbone interact. energy: -0.379 local terms energy: -207.656305 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -44.203 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: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -729.417819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.417819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.217819 (E_RNA) where: Base-Base interactions energy: -415.231 where: short stacking energy: -158.380 Base-Backbone interact. energy: -1.411 local terms energy: -179.576071 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -31.563 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: 202 Temperature: 0.900000 Total energy: -994.102839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.102839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.302839 (E_RNA) where: Base-Base interactions energy: -577.589 where: short stacking energy: -257.858 Base-Backbone interact. energy: 1.025 local terms energy: -280.738304 where: bonds (distance) C4'-P energy: -54.525 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -58.565 flat angles P-C4'-P energy: -46.034 tors. eta vs tors. theta energy: -65.678 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: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1023.588197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.588197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.588197 (E_RNA) where: Base-Base interactions energy: -607.450 where: short stacking energy: -263.057 Base-Backbone interact. energy: 0.849 local terms energy: -281.986977 where: bonds (distance) C4'-P energy: -52.846 bonds (distance) P-C4' energy: -55.395 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -46.344 tors. eta vs tors. theta energy: -72.626 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: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -917.835543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.835543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.435543 (E_RNA) where: Base-Base interactions energy: -534.060 where: short stacking energy: -240.158 Base-Backbone interact. energy: -1.524 local terms energy: -250.851580 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -62.502 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: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -876.525720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.525720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.125720 (E_RNA) where: Base-Base interactions energy: -501.475 where: short stacking energy: -218.545 Base-Backbone interact. energy: -0.491 local terms energy: -243.159939 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -49.043 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: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -871.428759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.428759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.428759 (E_RNA) where: Base-Base interactions energy: -491.816 where: short stacking energy: -222.884 Base-Backbone interact. energy: -0.260 local terms energy: -244.352729 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -55.857 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: 202 Temperature: 1.150000 Total energy: -851.801065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.801065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.001065 (E_RNA) where: Base-Base interactions energy: -495.303 where: short stacking energy: -208.016 Base-Backbone interact. energy: 1.943 local terms energy: -230.640590 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -46.826 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: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -841.875116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.875116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.475116 (E_RNA) where: Base-Base interactions energy: -473.340 where: short stacking energy: -207.588 Base-Backbone interact. energy: -0.221 local terms energy: -236.914696 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -58.528 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -63.164 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: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -757.862091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.862091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.062091 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -180.981 Base-Backbone interact. energy: 0.616 local terms energy: -195.704387 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -36.847 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: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -767.293101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.293101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.293101 (E_RNA) where: Base-Base interactions energy: -436.656 where: short stacking energy: -180.698 Base-Backbone interact. energy: -0.545 local terms energy: -195.091682 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -37.668 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: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -710.816195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.816195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.416195 (E_RNA) where: Base-Base interactions energy: -410.339 where: short stacking energy: -167.257 Base-Backbone interact. energy: 0.049 local terms energy: -178.126334 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -27.362 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -990.680841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.680841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.880841 (E_RNA) where: Base-Base interactions energy: -575.330 where: short stacking energy: -264.108 Base-Backbone interact. energy: 0.828 local terms energy: -279.378752 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -55.415 flat angles P-C4'-P energy: -46.898 tors. eta vs tors. theta energy: -73.671 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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1019.556873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.556873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.356873 (E_RNA) where: Base-Base interactions energy: -581.489 where: short stacking energy: -266.172 Base-Backbone interact. energy: -0.409 local terms energy: -304.458779 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -49.751 tors. eta vs tors. theta energy: -85.173 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: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -918.140328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.140328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.540328 (E_RNA) where: Base-Base interactions energy: -545.814 where: short stacking energy: -238.822 Base-Backbone interact. energy: -0.265 local terms energy: -242.461129 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -57.802 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -58.753 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: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -895.269060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.269060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.069060 (E_RNA) where: Base-Base interactions energy: -520.650 where: short stacking energy: -234.501 Base-Backbone interact. energy: -0.145 local terms energy: -241.273986 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -58.950 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: 203 Temperature: 1.100000 Total energy: -861.238064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.238064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.438064 (E_RNA) where: Base-Base interactions energy: -482.232 where: short stacking energy: -201.346 Base-Backbone interact. energy: -2.027 local terms energy: -240.179182 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -53.681 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: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -859.679626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.679626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.879626 (E_RNA) where: Base-Base interactions energy: -486.633 where: short stacking energy: -200.133 Base-Backbone interact. energy: -2.035 local terms energy: -234.210849 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -53.507 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: 203 Temperature: 1.200000 Total energy: -865.332034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.332034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.332034 (E_RNA) where: Base-Base interactions energy: -489.015 where: short stacking energy: -200.684 Base-Backbone interact. energy: -0.412 local terms energy: -240.905407 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -48.736 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: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -780.955417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.955417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.955417 (E_RNA) where: Base-Base interactions energy: -461.298 where: short stacking energy: -190.308 Base-Backbone interact. energy: 5.091 local terms energy: -189.748368 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -45.165 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: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -734.821928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.821928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.021928 (E_RNA) where: Base-Base interactions energy: -406.485 where: short stacking energy: -176.280 Base-Backbone interact. energy: -2.172 local terms energy: -207.365019 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: -118.800 (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: 203 Temperature: 1.350000 Total energy: -766.077680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.077680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.277680 (E_RNA) where: Base-Base interactions energy: -434.630 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.902 local terms energy: -202.745013 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -31.688 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: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1038.838375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.838375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.438375 (E_RNA) where: Base-Base interactions energy: -620.757 where: short stacking energy: -283.142 Base-Backbone interact. energy: -0.303 local terms energy: -286.378821 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -55.842 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -79.566 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: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -964.083193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.083193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.083193 (E_RNA) where: Base-Base interactions energy: -576.216 where: short stacking energy: -251.879 Base-Backbone interact. energy: -0.103 local terms energy: -252.764365 where: bonds (distance) C4'-P energy: -51.329 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -62.365 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: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -925.856269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.856269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.856269 (E_RNA) where: Base-Base interactions energy: -538.113 where: short stacking energy: -253.750 Base-Backbone interact. energy: 0.373 local terms energy: -253.116620 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -67.871 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: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -924.953771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.953771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.353771 (E_RNA) where: Base-Base interactions energy: -550.589 where: short stacking energy: -238.182 Base-Backbone interact. energy: -1.044 local terms energy: -243.720662 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -61.402 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: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -857.583988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.583988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.383988 (E_RNA) where: Base-Base interactions energy: -498.922 where: short stacking energy: -222.806 Base-Backbone interact. energy: -0.599 local terms energy: -224.863167 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -54.431 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: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -847.661790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.661790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.461790 (E_RNA) where: Base-Base interactions energy: -493.698 where: short stacking energy: -223.936 Base-Backbone interact. energy: -0.276 local terms energy: -220.487514 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -54.722 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: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -824.058357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.058357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.058357 (E_RNA) where: Base-Base interactions energy: -471.526 where: short stacking energy: -176.411 Base-Backbone interact. energy: -1.906 local terms energy: -215.626634 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -33.320 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: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -797.956719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.956719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.156719 (E_RNA) where: Base-Base interactions energy: -457.965 where: short stacking energy: -212.250 Base-Backbone interact. energy: 2.374 local terms energy: -214.565727 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -47.712 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: 204 Temperature: 1.300000 Total energy: -749.335014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.335014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.935014 (E_RNA) where: Base-Base interactions energy: -440.130 where: short stacking energy: -180.419 Base-Backbone interact. energy: 0.440 local terms energy: -187.245495 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: -122.400 (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: 204 Temperature: 1.350000 Total energy: -701.359704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.359704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.359704 (E_RNA) where: Base-Base interactions energy: -383.583 where: short stacking energy: -147.269 Base-Backbone interact. energy: 1.427 local terms energy: -184.203303 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -34.272 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: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1024.196871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.196871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.196871 (E_RNA) where: Base-Base interactions energy: -599.608 where: short stacking energy: -272.801 Base-Backbone interact. energy: -2.134 local terms energy: -287.454201 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -63.605 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -79.307 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: 205 Temperature: 0.950000 Total energy: -977.115300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.115300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.115300 (E_RNA) where: Base-Base interactions energy: -574.833 where: short stacking energy: -266.683 Base-Backbone interact. energy: 0.716 local terms energy: -267.997909 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -60.765 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -70.052 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: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -938.167553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.167553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.167553 (E_RNA) where: Base-Base interactions energy: -530.752 where: short stacking energy: -236.898 Base-Backbone interact. energy: -1.171 local terms energy: -271.244881 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -57.725 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -50.220 tors. eta vs tors. theta energy: -59.474 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: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -907.899783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.899783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.299783 (E_RNA) where: Base-Base interactions energy: -541.325 where: short stacking energy: -222.903 Base-Backbone interact. energy: -0.280 local terms energy: -236.694458 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -54.956 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: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -839.071537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.071537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.071537 (E_RNA) where: Base-Base interactions energy: -477.864 where: short stacking energy: -203.370 Base-Backbone interact. energy: 0.421 local terms energy: -226.628849 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -44.661 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: 205 Temperature: 1.150000 Total energy: -867.482385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.482385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.482385 (E_RNA) where: Base-Base interactions energy: -493.865 where: short stacking energy: -206.400 Base-Backbone interact. energy: -0.183 local terms energy: -238.434350 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -55.621 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: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -832.342170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.342170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.942170 (E_RNA) where: Base-Base interactions energy: -458.429 where: short stacking energy: -197.560 Base-Backbone interact. energy: 0.387 local terms energy: -242.900825 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -57.947 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -49.749 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: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -808.815325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.815325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.815325 (E_RNA) where: Base-Base interactions energy: -455.763 where: short stacking energy: -188.015 Base-Backbone interact. energy: -0.614 local terms energy: -217.437985 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -45.106 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: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -764.772896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.772896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.772896 (E_RNA) where: Base-Base interactions energy: -443.293 where: short stacking energy: -186.288 Base-Backbone interact. energy: -0.446 local terms energy: -195.034262 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -41.158 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: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -702.449758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.449758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.849758 (E_RNA) where: Base-Base interactions energy: -390.268 where: short stacking energy: -168.685 Base-Backbone interact. energy: 2.160 local terms energy: -193.742415 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1015.948142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.948142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.148142 (E_RNA) where: Base-Base interactions energy: -608.116 where: short stacking energy: -276.190 Base-Backbone interact. energy: -1.393 local terms energy: -269.639143 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -58.647 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -75.153 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: 206 Temperature: 0.950000 Total energy: -977.737016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.737016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.737016 (E_RNA) where: Base-Base interactions energy: -583.246 where: short stacking energy: -260.951 Base-Backbone interact. energy: 0.573 local terms energy: -260.063837 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -69.865 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: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -938.359767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.359767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.959767 (E_RNA) where: Base-Base interactions energy: -568.110 where: short stacking energy: -249.926 Base-Backbone interact. energy: -2.072 local terms energy: -236.777795 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -64.854 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: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -916.196786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.196786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.396786 (E_RNA) where: Base-Base interactions energy: -532.820 where: short stacking energy: -232.831 Base-Backbone interact. energy: 1.418 local terms energy: -247.995254 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -62.998 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: 206 Temperature: 1.100000 Total energy: -862.795580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.795580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.995580 (E_RNA) where: Base-Base interactions energy: -490.590 where: short stacking energy: -210.487 Base-Backbone interact. energy: -0.367 local terms energy: -235.038224 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -49.243 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: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -843.992925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.992925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.792925 (E_RNA) where: Base-Base interactions energy: -495.494 where: short stacking energy: -218.219 Base-Backbone interact. energy: -0.208 local terms energy: -215.090779 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -52.617 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: 206 Temperature: 1.200000 Total energy: -792.457607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.457607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.057607 (E_RNA) where: Base-Base interactions energy: -439.592 where: short stacking energy: -197.715 Base-Backbone interact. energy: -0.075 local terms energy: -221.390073 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -49.987 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: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -800.161922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.161922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.961922 (E_RNA) where: Base-Base interactions energy: -461.464 where: short stacking energy: -192.436 Base-Backbone interact. energy: -0.704 local terms energy: -204.793625 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -49.949 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: 206 Temperature: 1.300000 Total energy: -790.173403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.173403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.773403 (E_RNA) where: Base-Base interactions energy: -453.587 where: short stacking energy: -182.446 Base-Backbone interact. energy: -0.208 local terms energy: -213.978638 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -52.798 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -42.957 tors. eta vs tors. theta energy: -32.640 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -688.432720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.432720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.432720 (E_RNA) where: Base-Base interactions energy: -391.215 where: short stacking energy: -148.285 Base-Backbone interact. energy: -1.163 local terms energy: -170.054949 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -33.541 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: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1023.328363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.328363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.328363 (E_RNA) where: Base-Base interactions energy: -615.699 where: short stacking energy: -269.976 Base-Backbone interact. energy: 1.422 local terms energy: -274.051270 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -56.113 flat angles C4'-P-C4' energy: -55.596 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -79.573 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: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -941.663186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.663186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.263186 (E_RNA) where: Base-Base interactions energy: -550.591 where: short stacking energy: -246.298 Base-Backbone interact. energy: -0.726 local terms energy: -258.946509 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -66.915 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: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -966.393281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.393281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.193281 (E_RNA) where: Base-Base interactions energy: -569.014 where: short stacking energy: -262.194 Base-Backbone interact. energy: -3.089 local terms energy: -261.090700 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -67.515 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: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -885.794416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.794416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.794416 (E_RNA) where: Base-Base interactions energy: -501.291 where: short stacking energy: -231.597 Base-Backbone interact. energy: -1.004 local terms energy: -248.499425 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -64.114 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: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -843.795475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.795475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.195475 (E_RNA) where: Base-Base interactions energy: -482.115 where: short stacking energy: -210.256 Base-Backbone interact. energy: -1.471 local terms energy: -230.609497 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -56.193 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: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -846.638861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.638861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.438861 (E_RNA) where: Base-Base interactions energy: -505.154 where: short stacking energy: -217.428 Base-Backbone interact. energy: -0.252 local terms energy: -208.032402 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -47.504 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: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -799.086302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.086302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.086302 (E_RNA) where: Base-Base interactions energy: -440.233 where: short stacking energy: -196.269 Base-Backbone interact. energy: 1.209 local terms energy: -225.062227 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -41.013 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: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -797.768302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.768302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.168302 (E_RNA) where: Base-Base interactions energy: -467.599 where: short stacking energy: -194.703 Base-Backbone interact. energy: 1.991 local terms energy: -202.560113 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -38.333 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: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -786.305114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.305114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.105114 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -184.182 Base-Backbone interact. energy: -0.196 local terms energy: -212.556292 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -42.865 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: 207 Temperature: 1.350000 Total energy: -706.703517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.703517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.503517 (E_RNA) where: Base-Base interactions energy: -400.402 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.224 local terms energy: -181.877329 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -36.254 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: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1035.441001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.441001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.641001 (E_RNA) where: Base-Base interactions energy: -600.286 where: short stacking energy: -283.019 Base-Backbone interact. energy: -1.251 local terms energy: -297.104125 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -56.777 flat angles C4'-P-C4' energy: -63.002 flat angles P-C4'-P energy: -43.594 tors. eta vs tors. theta energy: -82.136 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: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -969.372310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.372310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.972310 (E_RNA) where: Base-Base interactions energy: -571.503 where: short stacking energy: -237.931 Base-Backbone interact. energy: -0.899 local terms energy: -265.570722 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -63.231 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: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -941.100487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.100487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.300487 (E_RNA) where: Base-Base interactions energy: -551.468 where: short stacking energy: -237.425 Base-Backbone interact. energy: 0.583 local terms energy: -253.415546 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -72.402 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: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -890.081317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.081317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.081317 (E_RNA) where: Base-Base interactions energy: -507.044 where: short stacking energy: -213.304 Base-Backbone interact. energy: -0.051 local terms energy: -247.986595 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -59.967 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: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -887.921899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.921899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.521899 (E_RNA) where: Base-Base interactions energy: -500.138 where: short stacking energy: -222.036 Base-Backbone interact. energy: -1.979 local terms energy: -254.404777 where: bonds (distance) C4'-P energy: -52.522 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -62.364 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -55.859 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: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -845.210338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.210338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.410338 (E_RNA) where: Base-Base interactions energy: -477.855 where: short stacking energy: -198.590 Base-Backbone interact. energy: -0.978 local terms energy: -229.577027 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -49.565 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: 208 Temperature: 1.200000 Total energy: -828.830329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.830329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.230329 (E_RNA) where: Base-Base interactions energy: -481.505 where: short stacking energy: -203.909 Base-Backbone interact. energy: -0.831 local terms energy: -216.893390 where: bonds (distance) C4'-P energy: -53.993 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -38.843 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: 208 Temperature: 1.250000 Total energy: -811.036489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.036489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.836489 (E_RNA) where: Base-Base interactions energy: -454.510 where: short stacking energy: -193.564 Base-Backbone interact. energy: -0.056 local terms energy: -223.271073 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -46.467 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: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -795.168344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.168344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.768344 (E_RNA) where: Base-Base interactions energy: -445.708 where: short stacking energy: -178.274 Base-Backbone interact. energy: 1.806 local terms energy: -219.866395 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -41.150 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: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -740.396762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.396762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.596762 (E_RNA) where: Base-Base interactions energy: -408.183 where: short stacking energy: -175.725 Base-Backbone interact. energy: -2.584 local terms energy: -192.829868 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -36.006 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: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1025.850920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.850920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.850920 (E_RNA) where: Base-Base interactions energy: -586.801 where: short stacking energy: -273.363 Base-Backbone interact. energy: -0.403 local terms energy: -303.647548 where: bonds (distance) C4'-P energy: -58.410 bonds (distance) P-C4' energy: -59.155 flat angles C4'-P-C4' energy: -62.206 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -82.819 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: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -970.482967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.482967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.682967 (E_RNA) where: Base-Base interactions energy: -577.014 where: short stacking energy: -247.813 Base-Backbone interact. energy: 0.409 local terms energy: -266.077105 where: bonds (distance) C4'-P energy: -55.410 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -67.519 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: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -957.174265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.174265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.174265 (E_RNA) where: Base-Base interactions energy: -561.053 where: short stacking energy: -257.861 Base-Backbone interact. energy: 1.112 local terms energy: -262.232966 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -73.008 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: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -886.078703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.078703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.078703 (E_RNA) where: Base-Base interactions energy: -505.217 where: short stacking energy: -221.325 Base-Backbone interact. energy: -1.705 local terms energy: -244.157389 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -58.003 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: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -867.002149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.002149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.202149 (E_RNA) where: Base-Base interactions energy: -506.026 where: short stacking energy: -208.344 Base-Backbone interact. energy: -1.510 local terms energy: -222.666539 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -48.653 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: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -856.612080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.612080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.412080 (E_RNA) where: Base-Base interactions energy: -499.506 where: short stacking energy: -195.920 Base-Backbone interact. energy: -1.609 local terms energy: -222.297242 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -44.633 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: 209 Temperature: 1.200000 Total energy: -812.819856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.819856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.019856 (E_RNA) where: Base-Base interactions energy: -467.860 where: short stacking energy: -192.406 Base-Backbone interact. energy: 1.085 local terms energy: -218.244560 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -41.946 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: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -802.712169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.712169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.912169 (E_RNA) where: Base-Base interactions energy: -457.016 where: short stacking energy: -193.077 Base-Backbone interact. energy: -1.308 local terms energy: -207.587677 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -47.566 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: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -771.070020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.070020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.870020 (E_RNA) where: Base-Base interactions energy: -434.998 where: short stacking energy: -185.965 Base-Backbone interact. energy: -1.065 local terms energy: -201.806533 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -37.317 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: 209 Temperature: 1.350000 Total energy: -729.211710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.211710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.611710 (E_RNA) where: Base-Base interactions energy: -398.234 where: short stacking energy: -159.416 Base-Backbone interact. energy: -0.677 local terms energy: -200.701174 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -31.418 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: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1036.003124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.003124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.203124 (E_RNA) where: Base-Base interactions energy: -630.016 where: short stacking energy: -281.360 Base-Backbone interact. energy: 0.105 local terms energy: -269.292638 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -76.975 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: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -959.797551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.797551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.197551 (E_RNA) where: Base-Base interactions energy: -568.057 where: short stacking energy: -231.944 Base-Backbone interact. energy: -1.006 local terms energy: -261.133888 where: bonds (distance) C4'-P energy: -56.450 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -51.923 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: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -949.851619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.851619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.651619 (E_RNA) where: Base-Base interactions energy: -542.666 where: short stacking energy: -230.016 Base-Backbone interact. energy: -1.709 local terms energy: -272.276521 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -65.000 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: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -890.155996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.155996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.155996 (E_RNA) where: Base-Base interactions energy: -509.968 where: short stacking energy: -229.990 Base-Backbone interact. energy: -0.902 local terms energy: -244.285248 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -60.546 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: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -864.646819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.646819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.646819 (E_RNA) where: Base-Base interactions energy: -502.970 where: short stacking energy: -209.744 Base-Backbone interact. energy: -0.074 local terms energy: -226.602043 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -44.165 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: 210 Temperature: 1.150000 Total energy: -837.880692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.880692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.080692 (E_RNA) where: Base-Base interactions energy: -481.285 where: short stacking energy: -198.594 Base-Backbone interact. energy: -1.025 local terms energy: -218.770530 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -54.204 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -43.897 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: 210 Temperature: 1.200000 Total energy: -815.517503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.517503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.517503 (E_RNA) where: Base-Base interactions energy: -483.005 where: short stacking energy: -208.768 Base-Backbone interact. energy: -1.287 local terms energy: -205.225097 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.397 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: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -791.145187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.145187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.345187 (E_RNA) where: Base-Base interactions energy: -435.869 where: short stacking energy: -173.244 Base-Backbone interact. energy: -0.765 local terms energy: -217.710561 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -42.563 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: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -782.288490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.288490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.288490 (E_RNA) where: Base-Base interactions energy: -450.088 where: short stacking energy: -187.105 Base-Backbone interact. energy: -0.869 local terms energy: -205.331243 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -43.884 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: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -698.097468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.097468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.697468 (E_RNA) where: Base-Base interactions energy: -382.003 where: short stacking energy: -157.829 Base-Backbone interact. energy: 0.905 local terms energy: -185.599383 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -32.113 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: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1013.894128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.894128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.094128 (E_RNA) where: Base-Base interactions energy: -603.393 where: short stacking energy: -282.565 Base-Backbone interact. energy: -0.691 local terms energy: -273.009766 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -76.800 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: 211 Temperature: 0.950000 Total energy: -959.083755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.083755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.083755 (E_RNA) where: Base-Base interactions energy: -559.064 where: short stacking energy: -228.090 Base-Backbone interact. energy: -0.323 local terms energy: -264.696947 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -68.309 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -953.927315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.927315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.127315 (E_RNA) where: Base-Base interactions energy: -563.660 where: short stacking energy: -240.121 Base-Backbone interact. energy: 0.751 local terms energy: -263.217943 where: bonds (distance) C4'-P energy: -54.308 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -59.805 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -62.739 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: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -889.687131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.687131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.687131 (E_RNA) where: Base-Base interactions energy: -498.183 where: short stacking energy: -224.579 Base-Backbone interact. energy: 0.808 local terms energy: -257.312409 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -63.340 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: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -876.221047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.221047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.421047 (E_RNA) where: Base-Base interactions energy: -507.324 where: short stacking energy: -213.736 Base-Backbone interact. energy: 1.690 local terms energy: -233.787017 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -60.242 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -53.459 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: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -879.047171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.047171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.247171 (E_RNA) where: Base-Base interactions energy: -491.384 where: short stacking energy: -209.723 Base-Backbone interact. energy: -1.259 local terms energy: -249.603535 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -57.979 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -53.403 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: 211 Temperature: 1.200000 Total energy: -811.876229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.876229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.076229 (E_RNA) where: Base-Base interactions energy: -474.593 where: short stacking energy: -200.494 Base-Backbone interact. energy: -0.716 local terms energy: -208.768100 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -46.220 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: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -810.486048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.486048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.286048 (E_RNA) where: Base-Base interactions energy: -458.377 where: short stacking energy: -189.822 Base-Backbone interact. energy: -0.184 local terms energy: -218.724510 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -49.567 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: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -794.237593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.237593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.837593 (E_RNA) where: Base-Base interactions energy: -449.036 where: short stacking energy: -192.344 Base-Backbone interact. energy: -0.204 local terms energy: -213.597369 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -49.412 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: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -698.512012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.512012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.712012 (E_RNA) where: Base-Base interactions energy: -392.193 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.668 local terms energy: -177.851262 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -37.924 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: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1025.648363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.648363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.848363 (E_RNA) where: Base-Base interactions energy: -594.737 where: short stacking energy: -281.413 Base-Backbone interact. energy: 1.375 local terms energy: -295.485947 where: bonds (distance) C4'-P energy: -61.353 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -44.827 tors. eta vs tors. theta energy: -79.259 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: 212 Temperature: 0.950000 Total energy: -953.143229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.143229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.343229 (E_RNA) where: Base-Base interactions energy: -551.458 where: short stacking energy: -231.182 Base-Backbone interact. energy: -0.500 local terms energy: -264.385392 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -60.332 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -54.661 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: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -928.506540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.506540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.106540 (E_RNA) where: Base-Base interactions energy: -532.004 where: short stacking energy: -267.030 Base-Backbone interact. energy: -1.037 local terms energy: -264.066043 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -57.081 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -69.212 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: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -923.017285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.017285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.417285 (E_RNA) where: Base-Base interactions energy: -544.715 where: short stacking energy: -232.945 Base-Backbone interact. energy: -0.398 local terms energy: -248.304842 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -62.744 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: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -863.076858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.076858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.276858 (E_RNA) where: Base-Base interactions energy: -510.547 where: short stacking energy: -221.111 Base-Backbone interact. energy: -1.028 local terms energy: -214.701371 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -60.507 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: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -836.018539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.018539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.618539 (E_RNA) where: Base-Base interactions energy: -489.061 where: short stacking energy: -190.656 Base-Backbone interact. energy: 0.758 local terms energy: -216.315545 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -42.327 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: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -836.902420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.902420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.302420 (E_RNA) where: Base-Base interactions energy: -490.968 where: short stacking energy: -196.038 Base-Backbone interact. energy: -0.752 local terms energy: -215.582363 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -49.939 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: 212 Temperature: 1.250000 Total energy: -793.543795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.543795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.343795 (E_RNA) where: Base-Base interactions energy: -434.857 where: short stacking energy: -188.127 Base-Backbone interact. energy: 2.111 local terms energy: -227.597134 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -41.928 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: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -784.287007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.287007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.287007 (E_RNA) where: Base-Base interactions energy: -450.477 where: short stacking energy: -175.614 Base-Backbone interact. energy: -1.273 local terms energy: -197.537090 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -37.279 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: 212 Temperature: 1.350000 Total energy: -699.844969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.844969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.844969 (E_RNA) where: Base-Base interactions energy: -392.776 where: short stacking energy: -163.535 Base-Backbone interact. energy: -2.463 local terms energy: -169.605742 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -29.289 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: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1053.058614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.058614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.258614 (E_RNA) where: Base-Base interactions energy: -606.252 where: short stacking energy: -276.355 Base-Backbone interact. energy: -0.337 local terms energy: -309.669279 where: bonds (distance) C4'-P energy: -57.638 bonds (distance) P-C4' energy: -63.899 flat angles C4'-P-C4' energy: -63.403 flat angles P-C4'-P energy: -43.702 tors. eta vs tors. theta energy: -81.027 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: 213 Temperature: 0.950000 Total energy: -999.088245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.088245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.088245 (E_RNA) where: Base-Base interactions energy: -581.610 where: short stacking energy: -261.980 Base-Backbone interact. energy: 1.381 local terms energy: -283.859316 where: bonds (distance) C4'-P energy: -57.423 bonds (distance) P-C4' energy: -58.646 flat angles C4'-P-C4' energy: -59.886 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -72.106 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: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -919.978575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.978575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.978575 (E_RNA) where: Base-Base interactions energy: -526.846 where: short stacking energy: -227.980 Base-Backbone interact. energy: -0.372 local terms energy: -257.760972 where: bonds (distance) C4'-P energy: -51.092 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -63.152 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: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -904.817572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.817572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.417572 (E_RNA) where: Base-Base interactions energy: -540.013 where: short stacking energy: -224.593 Base-Backbone interact. energy: 0.007 local terms energy: -233.411638 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -61.706 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: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -871.601198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.601198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.401198 (E_RNA) where: Base-Base interactions energy: -480.641 where: short stacking energy: -208.935 Base-Backbone interact. energy: -0.643 local terms energy: -257.116929 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -58.177 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -66.058 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: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -851.608057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.608057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.408057 (E_RNA) where: Base-Base interactions energy: -482.971 where: short stacking energy: -199.258 Base-Backbone interact. energy: -1.488 local terms energy: -233.948703 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -57.429 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -49.194 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: 213 Temperature: 1.200000 Total energy: -801.312760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.312760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.512760 (E_RNA) where: Base-Base interactions energy: -460.123 where: short stacking energy: -198.805 Base-Backbone interact. energy: -1.112 local terms energy: -212.278547 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -42.484 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: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -791.706341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.706341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.906341 (E_RNA) where: Base-Base interactions energy: -432.488 where: short stacking energy: -185.521 Base-Backbone interact. energy: 1.838 local terms energy: -224.256369 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -45.645 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: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -788.639478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.639478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.239478 (E_RNA) where: Base-Base interactions energy: -440.099 where: short stacking energy: -193.965 Base-Backbone interact. energy: -0.694 local terms energy: -216.446659 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -43.901 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: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -708.889661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.889661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.089661 (E_RNA) where: Base-Base interactions energy: -397.362 where: short stacking energy: -155.246 Base-Backbone interact. energy: 1.233 local terms energy: -175.960527 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -29.472 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: 214 Temperature: 0.900000 Total energy: -1019.711933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.711933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.911933 (E_RNA) where: Base-Base interactions energy: -606.528 where: short stacking energy: -259.598 Base-Backbone interact. energy: -0.454 local terms energy: -275.930110 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -80.536 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: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -998.687615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.687615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.487615 (E_RNA) where: Base-Base interactions energy: -584.747 where: short stacking energy: -271.281 Base-Backbone interact. energy: -1.404 local terms energy: -279.336880 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -55.898 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -76.605 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: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -921.717650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.717650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.917650 (E_RNA) where: Base-Base interactions energy: -532.255 where: short stacking energy: -245.626 Base-Backbone interact. energy: -0.982 local terms energy: -251.680134 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -68.075 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: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -951.234128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.234128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.634128 (E_RNA) where: Base-Base interactions energy: -552.976 where: short stacking energy: -237.992 Base-Backbone interact. energy: -1.053 local terms energy: -267.605497 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -63.605 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -64.630 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: 214 Temperature: 1.100000 Total energy: -885.575752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.575752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.775752 (E_RNA) where: Base-Base interactions energy: -512.364 where: short stacking energy: -213.836 Base-Backbone interact. energy: 1.382 local terms energy: -237.794141 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -44.681 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: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -855.682538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.682538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.882538 (E_RNA) where: Base-Base interactions energy: -483.937 where: short stacking energy: -207.927 Base-Backbone interact. energy: 1.583 local terms energy: -236.528685 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -60.381 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: 214 Temperature: 1.200000 Total energy: -805.807407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.807407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.207407 (E_RNA) where: Base-Base interactions energy: -476.816 where: short stacking energy: -198.682 Base-Backbone interact. energy: 0.213 local terms energy: -199.605045 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -42.911 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: 214 Temperature: 1.250000 Total energy: -781.626682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.626682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.626682 (E_RNA) where: Base-Base interactions energy: -439.359 where: short stacking energy: -183.791 Base-Backbone interact. energy: 0.371 local terms energy: -207.638632 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -38.459 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: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -787.410114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.410114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.610114 (E_RNA) where: Base-Base interactions energy: -450.149 where: short stacking energy: -190.049 Base-Backbone interact. energy: -1.249 local terms energy: -199.212700 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -39.871 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: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -691.534306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.534306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.534306 (E_RNA) where: Base-Base interactions energy: -367.749 where: short stacking energy: -136.562 Base-Backbone interact. energy: -0.182 local terms energy: -197.603833 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -37.279 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: 215 Temperature: 0.900000 Total energy: -1031.484458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.484458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.684458 (E_RNA) where: Base-Base interactions energy: -608.757 where: short stacking energy: -264.911 Base-Backbone interact. energy: -0.180 local terms energy: -285.748251 where: bonds (distance) C4'-P energy: -62.288 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -74.920 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: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1003.564436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.564436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.564436 (E_RNA) where: Base-Base interactions energy: -596.758 where: short stacking energy: -273.468 Base-Backbone interact. energy: 0.942 local terms energy: -272.748458 where: bonds (distance) C4'-P energy: -57.113 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -79.660 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: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -918.415017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.415017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.415017 (E_RNA) where: Base-Base interactions energy: -521.440 where: short stacking energy: -234.924 Base-Backbone interact. energy: -0.335 local terms energy: -261.640234 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -62.003 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -67.765 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: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -915.064651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.064651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.464651 (E_RNA) where: Base-Base interactions energy: -554.034 where: short stacking energy: -238.585 Base-Backbone interact. energy: -1.229 local terms energy: -230.202044 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -55.442 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: 215 Temperature: 1.100000 Total energy: -868.577941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.577941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.577941 (E_RNA) where: Base-Base interactions energy: -498.583 where: short stacking energy: -206.870 Base-Backbone interact. energy: -2.831 local terms energy: -232.164675 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -51.796 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: 215 Temperature: 1.150000 Total energy: -840.186682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.186682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.986682 (E_RNA) where: Base-Base interactions energy: -491.704 where: short stacking energy: -204.664 Base-Backbone interact. energy: -1.733 local terms energy: -222.550193 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -54.172 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -48.542 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: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -814.110856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.110856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.110856 (E_RNA) where: Base-Base interactions energy: -482.472 where: short stacking energy: -195.673 Base-Backbone interact. energy: 1.623 local terms energy: -198.262192 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -47.808 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: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -791.118061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.118061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.918061 (E_RNA) where: Base-Base interactions energy: -443.096 where: short stacking energy: -187.294 Base-Backbone interact. energy: -0.506 local terms energy: -214.316414 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -42.528 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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -737.989936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.989936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.189936 (E_RNA) where: Base-Base interactions energy: -416.509 where: short stacking energy: -179.681 Base-Backbone interact. energy: -0.626 local terms energy: -184.054883 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -35.877 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: 215 Temperature: 1.350000 Total energy: -700.257403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.257403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.257403 (E_RNA) where: Base-Base interactions energy: -394.350 where: short stacking energy: -169.002 Base-Backbone interact. energy: -1.725 local terms energy: -178.183186 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -26.574 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: 216 Temperature: 0.900000 Total energy: -1008.215279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.215279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.415279 (E_RNA) where: Base-Base interactions energy: -589.644 where: short stacking energy: -267.235 Base-Backbone interact. energy: 0.342 local terms energy: -282.113145 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -60.596 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -77.749 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: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1018.881511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.881511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.081511 (E_RNA) where: Base-Base interactions energy: -592.443 where: short stacking energy: -275.398 Base-Backbone interact. energy: -1.215 local terms energy: -288.423939 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -63.135 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -78.967 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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -910.177867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.177867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.377867 (E_RNA) where: Base-Base interactions energy: -505.177 where: short stacking energy: -223.535 Base-Backbone interact. energy: 0.333 local terms energy: -268.533634 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -63.489 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -57.485 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: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -915.597354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.597354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.997354 (E_RNA) where: Base-Base interactions energy: -531.913 where: short stacking energy: -218.641 Base-Backbone interact. energy: -0.070 local terms energy: -254.014272 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -58.313 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: 216 Temperature: 1.100000 Total energy: -868.124937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.124937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.924937 (E_RNA) where: Base-Base interactions energy: -508.721 where: short stacking energy: -211.730 Base-Backbone interact. energy: -0.011 local terms energy: -226.192782 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -43.843 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: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -838.307747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.307747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.707747 (E_RNA) where: Base-Base interactions energy: -484.747 where: short stacking energy: -206.488 Base-Backbone interact. energy: 0.650 local terms energy: -224.611076 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -46.468 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: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -827.393124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.393124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.193124 (E_RNA) where: Base-Base interactions energy: -474.634 where: short stacking energy: -196.516 Base-Backbone interact. energy: -0.399 local terms energy: -219.160249 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -45.857 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: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -792.528997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.528997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.928997 (E_RNA) where: Base-Base interactions energy: -457.278 where: short stacking energy: -195.196 Base-Backbone interact. energy: -1.041 local terms energy: -204.609739 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -41.439 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: 216 Temperature: 1.300000 Total energy: -706.086151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.086151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.286151 (E_RNA) where: Base-Base interactions energy: -410.769 where: short stacking energy: -178.260 Base-Backbone interact. energy: -3.710 local terms energy: -163.806827 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -26.622 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: 216 Temperature: 1.350000 Total energy: -736.705714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.705714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.505714 (E_RNA) where: Base-Base interactions energy: -417.073 where: short stacking energy: -180.731 Base-Backbone interact. energy: 3.500 local terms energy: -189.932984 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -33.411 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: 217 Temperature: 0.900000 Total energy: -985.545267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.545267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.545267 (E_RNA) where: Base-Base interactions energy: -576.406 where: short stacking energy: -250.896 Base-Backbone interact. energy: -1.588 local terms energy: -272.550936 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -55.269 flat angles C4'-P-C4' energy: -59.408 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -69.059 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: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -999.293177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.293177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.293177 (E_RNA) where: Base-Base interactions energy: -594.805 where: short stacking energy: -281.852 Base-Backbone interact. energy: -1.168 local terms energy: -268.320630 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -60.781 flat angles P-C4'-P energy: -44.122 tors. eta vs tors. theta energy: -75.909 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: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -904.535452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.535452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.535452 (E_RNA) where: Base-Base interactions energy: -512.853 where: short stacking energy: -217.384 Base-Backbone interact. energy: -0.865 local terms energy: -255.817530 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -60.865 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: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -919.012910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.012910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.212910 (E_RNA) where: Base-Base interactions energy: -542.220 where: short stacking energy: -215.302 Base-Backbone interact. energy: -0.810 local terms energy: -239.182744 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -47.897 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: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -894.232961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.232961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.432961 (E_RNA) where: Base-Base interactions energy: -521.631 where: short stacking energy: -221.918 Base-Backbone interact. energy: 0.011 local terms energy: -244.812842 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -52.583 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: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -841.931501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.931501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.131501 (E_RNA) where: Base-Base interactions energy: -486.003 where: short stacking energy: -203.420 Base-Backbone interact. energy: -0.268 local terms energy: -227.859972 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -54.082 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: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -831.836427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.836427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.636427 (E_RNA) where: Base-Base interactions energy: -457.403 where: short stacking energy: -205.963 Base-Backbone interact. energy: -1.572 local terms energy: -239.662010 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -59.062 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: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -833.781828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.781828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.781828 (E_RNA) where: Base-Base interactions energy: -473.399 where: short stacking energy: -201.910 Base-Backbone interact. energy: 1.187 local terms energy: -226.569869 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -43.078 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: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -686.835613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.835613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.835613 (E_RNA) where: Base-Base interactions energy: -396.523 where: short stacking energy: -156.364 Base-Backbone interact. energy: -0.593 local terms energy: -172.719723 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: -117.000 (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: 217 Temperature: 1.350000 Total energy: -763.809216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.809216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.809216 (E_RNA) where: Base-Base interactions energy: -439.344 where: short stacking energy: -179.935 Base-Backbone interact. energy: -0.653 local terms energy: -188.812540 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -40.005 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: 218 Temperature: 0.900000 Total energy: -999.657032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.657032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.657032 (E_RNA) where: Base-Base interactions energy: -599.211 where: short stacking energy: -262.882 Base-Backbone interact. energy: 0.620 local terms energy: -266.065258 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -63.360 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -69.475 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: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -998.783122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.783122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.383122 (E_RNA) where: Base-Base interactions energy: -578.536 where: short stacking energy: -265.501 Base-Backbone interact. energy: 0.046 local terms energy: -288.893882 where: bonds (distance) C4'-P energy: -57.352 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -67.215 flat angles P-C4'-P energy: -41.756 tors. eta vs tors. theta energy: -68.054 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: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -913.107263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.107263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.107263 (E_RNA) where: Base-Base interactions energy: -515.173 where: short stacking energy: -231.083 Base-Backbone interact. energy: -0.914 local terms energy: -262.020254 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -61.642 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: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -919.354623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.354623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.354623 (E_RNA) where: Base-Base interactions energy: -546.508 where: short stacking energy: -225.262 Base-Backbone interact. energy: 0.501 local terms energy: -238.348012 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -54.153 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: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -837.710309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.710309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.910309 (E_RNA) where: Base-Base interactions energy: -483.189 where: short stacking energy: -207.330 Base-Backbone interact. energy: -1.434 local terms energy: -225.287489 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -53.646 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: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -865.662837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.662837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.662837 (E_RNA) where: Base-Base interactions energy: -499.141 where: short stacking energy: -210.721 Base-Backbone interact. energy: -1.526 local terms energy: -238.995829 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -65.066 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -49.800 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: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -827.238612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.238612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.238612 (E_RNA) where: Base-Base interactions energy: -486.202 where: short stacking energy: -218.676 Base-Backbone interact. energy: 3.563 local terms energy: -209.599423 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -56.520 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: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -814.288249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.288249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.088249 (E_RNA) where: Base-Base interactions energy: -466.393 where: short stacking energy: -208.600 Base-Backbone interact. energy: -0.631 local terms energy: -214.063438 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -54.864 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: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -765.676027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.676027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.276027 (E_RNA) where: Base-Base interactions energy: -427.897 where: short stacking energy: -184.762 Base-Backbone interact. energy: -1.433 local terms energy: -204.945784 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -41.476 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: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -680.182633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.182633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.582633 (E_RNA) where: Base-Base interactions energy: -386.402 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.084 local terms energy: -173.096960 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1009.059470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.059470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.859470 (E_RNA) where: Base-Base interactions energy: -598.041 where: short stacking energy: -256.034 Base-Backbone interact. energy: -0.559 local terms energy: -277.259632 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -58.896 flat angles C4'-P-C4' energy: -59.720 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -67.449 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: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -992.442622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.442622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.442622 (E_RNA) where: Base-Base interactions energy: -572.073 where: short stacking energy: -259.925 Base-Backbone interact. energy: -1.301 local terms energy: -284.068197 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -62.604 flat angles C4'-P-C4' energy: -59.071 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -77.345 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: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -910.938275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.938275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.138275 (E_RNA) where: Base-Base interactions energy: -526.647 where: short stacking energy: -233.020 Base-Backbone interact. energy: 0.967 local terms energy: -248.458539 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -60.176 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: 219 Temperature: 1.050000 Total energy: -884.483405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.483405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.283405 (E_RNA) where: Base-Base interactions energy: -512.400 where: short stacking energy: -217.922 Base-Backbone interact. energy: -0.292 local terms energy: -238.591645 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -56.250 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: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -886.004681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.004681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.204681 (E_RNA) where: Base-Base interactions energy: -517.193 where: short stacking energy: -210.224 Base-Backbone interact. energy: -2.683 local terms energy: -229.328892 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -55.480 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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -841.334984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.334984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.134984 (E_RNA) where: Base-Base interactions energy: -471.000 where: short stacking energy: -203.076 Base-Backbone interact. energy: -0.917 local terms energy: -236.217763 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -53.806 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: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -838.355393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.355393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.355393 (E_RNA) where: Base-Base interactions energy: -486.483 where: short stacking energy: -189.047 Base-Backbone interact. energy: -0.395 local terms energy: -225.477684 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -51.028 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: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -784.100482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.100482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.700482 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.592 local terms energy: -234.177009 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -39.610 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: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -768.223886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.223886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.223886 (E_RNA) where: Base-Base interactions energy: -432.910 where: short stacking energy: -178.788 Base-Backbone interact. energy: 1.665 local terms energy: -201.979113 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -45.084 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: 219 Temperature: 1.350000 Total energy: -696.847454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.847454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.247454 (E_RNA) where: Base-Base interactions energy: -386.061 where: short stacking energy: -159.989 Base-Backbone interact. energy: 2.172 local terms energy: -192.358625 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1012.509227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.509227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.509227 (E_RNA) where: Base-Base interactions energy: -598.160 where: short stacking energy: -263.411 Base-Backbone interact. energy: -0.098 local terms energy: -279.250708 where: bonds (distance) C4'-P energy: -56.941 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -57.452 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -76.671 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: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1018.363802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.363802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.563802 (E_RNA) where: Base-Base interactions energy: -596.011 where: short stacking energy: -284.991 Base-Backbone interact. energy: -0.677 local terms energy: -284.876234 where: bonds (distance) C4'-P energy: -51.647 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -63.155 flat angles P-C4'-P energy: -47.669 tors. eta vs tors. theta energy: -76.578 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: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -885.082556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.082556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.282556 (E_RNA) where: Base-Base interactions energy: -526.263 where: short stacking energy: -222.015 Base-Backbone interact. energy: -1.352 local terms energy: -229.667188 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -55.372 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: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -898.139699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.139699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.339699 (E_RNA) where: Base-Base interactions energy: -508.280 where: short stacking energy: -218.243 Base-Backbone interact. energy: -0.669 local terms energy: -252.391018 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -62.508 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: 220 Temperature: 1.100000 Total energy: -842.294375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.294375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.494375 (E_RNA) where: Base-Base interactions energy: -483.294 where: short stacking energy: -212.253 Base-Backbone interact. energy: -0.131 local terms energy: -222.069948 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -60.263 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -47.342 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: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -845.216092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.216092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.416092 (E_RNA) where: Base-Base interactions energy: -500.472 where: short stacking energy: -199.664 Base-Backbone interact. energy: 0.314 local terms energy: -208.258131 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -39.389 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: 220 Temperature: 1.200000 Total energy: -859.839395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.839395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.039395 (E_RNA) where: Base-Base interactions energy: -511.194 where: short stacking energy: -229.292 Base-Backbone interact. energy: -0.363 local terms energy: -220.482329 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -53.891 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: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -783.246080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.246080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.646080 (E_RNA) where: Base-Base interactions energy: -440.252 where: short stacking energy: -199.167 Base-Backbone interact. energy: -0.319 local terms energy: -213.074910 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -44.490 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: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -771.632442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.632442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.632442 (E_RNA) where: Base-Base interactions energy: -421.151 where: short stacking energy: -174.148 Base-Backbone interact. energy: -0.072 local terms energy: -215.409494 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -37.719 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: 220 Temperature: 1.350000 Total energy: -682.591329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.591329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.191329 (E_RNA) where: Base-Base interactions energy: -370.885 where: short stacking energy: -148.155 Base-Backbone interact. energy: -0.128 local terms energy: -189.178415 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: -122.400 (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: 221 Temperature: 0.900000 Total energy: -1013.214993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.214993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.414993 (E_RNA) where: Base-Base interactions energy: -603.378 where: short stacking energy: -262.008 Base-Backbone interact. energy: 3.495 local terms energy: -276.531653 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -53.426 flat angles C4'-P-C4' energy: -60.697 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -77.324 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: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -993.405558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.405558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.605558 (E_RNA) where: Base-Base interactions energy: -580.140 where: short stacking energy: -260.397 Base-Backbone interact. energy: -0.200 local terms energy: -276.265912 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -56.977 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -71.740 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: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -907.719102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.719102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.719102 (E_RNA) where: Base-Base interactions energy: -528.776 where: short stacking energy: -225.999 Base-Backbone interact. energy: -1.063 local terms energy: -242.879531 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -50.982 flat angles C4'-P-C4' energy: -60.026 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -59.972 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: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -888.147500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.147500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.947500 (E_RNA) where: Base-Base interactions energy: -489.003 where: short stacking energy: -218.180 Base-Backbone interact. energy: -0.171 local terms energy: -265.773378 where: bonds (distance) C4'-P energy: -52.895 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -63.876 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: 221 Temperature: 1.100000 Total energy: -875.851385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.851385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.051385 (E_RNA) where: Base-Base interactions energy: -493.033 where: short stacking energy: -216.588 Base-Backbone interact. energy: 0.111 local terms energy: -246.129146 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -54.948 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: 221 Temperature: 1.150000 Total energy: -879.077950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.077950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.477950 (E_RNA) where: Base-Base interactions energy: -525.243 where: short stacking energy: -225.033 Base-Backbone interact. energy: -0.289 local terms energy: -223.945336 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -62.964 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -56.853 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: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -826.830659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.830659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.830659 (E_RNA) where: Base-Base interactions energy: -482.256 where: short stacking energy: -195.970 Base-Backbone interact. energy: 0.023 local terms energy: -209.597978 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -48.613 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: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -770.780094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.780094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.780094 (E_RNA) where: Base-Base interactions energy: -429.022 where: short stacking energy: -192.621 Base-Backbone interact. energy: -1.237 local terms energy: -205.521962 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -34.086 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: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -766.556815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.556815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.356815 (E_RNA) where: Base-Base interactions energy: -415.068 where: short stacking energy: -177.615 Base-Backbone interact. energy: -1.062 local terms energy: -217.226874 where: bonds (distance) C4'-P energy: -58.405 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -36.918 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: 221 Temperature: 1.350000 Total energy: -693.407934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.407934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.007934 (E_RNA) where: Base-Base interactions energy: -405.557 where: short stacking energy: -161.641 Base-Backbone interact. energy: 2.383 local terms energy: -176.833949 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1027.415289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.415289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.415289 (E_RNA) where: Base-Base interactions energy: -607.134 where: short stacking energy: -269.966 Base-Backbone interact. energy: 0.162 local terms energy: -285.442637 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -61.202 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -76.816 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -998.750457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.750457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.350457 (E_RNA) where: Base-Base interactions energy: -591.784 where: short stacking energy: -265.842 Base-Backbone interact. energy: -1.137 local terms energy: -274.429553 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -57.556 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -74.404 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: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -911.888315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.888315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.488315 (E_RNA) where: Base-Base interactions energy: -531.265 where: short stacking energy: -226.375 Base-Backbone interact. energy: -0.438 local terms energy: -248.785625 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -59.936 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -51.351 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: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -895.517149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.517149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.517149 (E_RNA) where: Base-Base interactions energy: -509.108 where: short stacking energy: -221.966 Base-Backbone interact. energy: -0.014 local terms energy: -251.395701 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -42.536 tors. eta vs tors. theta energy: -62.511 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: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -868.313836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.313836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.513836 (E_RNA) where: Base-Base interactions energy: -514.437 where: short stacking energy: -209.665 Base-Backbone interact. energy: -0.472 local terms energy: -225.605436 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -52.612 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: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -847.109599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.109599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.909599 (E_RNA) where: Base-Base interactions energy: -492.904 where: short stacking energy: -218.770 Base-Backbone interact. energy: -1.003 local terms energy: -220.002704 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -51.468 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: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -830.047984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.047984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.247984 (E_RNA) where: Base-Base interactions energy: -479.911 where: short stacking energy: -190.711 Base-Backbone interact. energy: -1.285 local terms energy: -212.051886 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -42.194 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: 222 Temperature: 1.250000 Total energy: -776.798531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.798531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.798531 (E_RNA) where: Base-Base interactions energy: -421.842 where: short stacking energy: -182.276 Base-Backbone interact. energy: -0.459 local terms energy: -219.497791 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -35.576 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: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -765.611641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.611641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.611641 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -179.266 Base-Backbone interact. energy: 0.905 local terms energy: -207.808061 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -55.890 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -41.610 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: 222 Temperature: 1.350000 Total energy: -661.350977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.350977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.350977 (E_RNA) where: Base-Base interactions energy: -361.130 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.335 local terms energy: -182.885951 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: -117.000 (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: 223 Temperature: 0.900000 Total energy: -1013.780891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.780891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.780891 (E_RNA) where: Base-Base interactions energy: -599.043 where: short stacking energy: -268.022 Base-Backbone interact. energy: 0.187 local terms energy: -279.924751 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -76.677 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: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -999.786575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.786575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.586575 (E_RNA) where: Base-Base interactions energy: -577.803 where: short stacking energy: -267.056 Base-Backbone interact. energy: -0.309 local terms energy: -288.474141 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -65.445 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -81.799 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: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -916.897073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.897073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.897073 (E_RNA) where: Base-Base interactions energy: -554.167 where: short stacking energy: -242.316 Base-Backbone interact. energy: -1.097 local terms energy: -226.633618 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -52.745 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: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -877.213146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.213146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.813146 (E_RNA) where: Base-Base interactions energy: -489.486 where: short stacking energy: -220.304 Base-Backbone interact. energy: -0.457 local terms energy: -255.869780 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -57.975 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: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -856.616128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.616128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.816128 (E_RNA) where: Base-Base interactions energy: -510.798 where: short stacking energy: -217.819 Base-Backbone interact. energy: -0.362 local terms energy: -217.656217 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -48.368 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: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -847.550345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.550345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.150345 (E_RNA) where: Base-Base interactions energy: -490.885 where: short stacking energy: -199.600 Base-Backbone interact. energy: -0.569 local terms energy: -224.696592 where: bonds (distance) C4'-P energy: -58.115 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -48.671 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: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -834.925202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.925202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.125202 (E_RNA) where: Base-Base interactions energy: -472.164 where: short stacking energy: -203.922 Base-Backbone interact. energy: -0.748 local terms energy: -225.213178 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -48.100 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: 223 Temperature: 1.250000 Total energy: -792.784670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.784670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.584670 (E_RNA) where: Base-Base interactions energy: -462.333 where: short stacking energy: -214.031 Base-Backbone interact. energy: -1.448 local terms energy: -195.804056 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -39.947 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: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -760.662913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.662913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.862913 (E_RNA) where: Base-Base interactions energy: -430.326 where: short stacking energy: -186.945 Base-Backbone interact. energy: -0.435 local terms energy: -193.101967 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -46.066 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: 223 Temperature: 1.350000 Total energy: -658.555914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.555914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.355914 (E_RNA) where: Base-Base interactions energy: -375.757 where: short stacking energy: -137.571 Base-Backbone interact. energy: 0.927 local terms energy: -159.525811 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -30.907 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: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1013.678900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.678900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.878900 (E_RNA) where: Base-Base interactions energy: -604.005 where: short stacking energy: -256.494 Base-Backbone interact. energy: -0.443 local terms energy: -272.430683 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -69.819 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: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -971.592735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.592735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.992735 (E_RNA) where: Base-Base interactions energy: -567.027 where: short stacking energy: -248.017 Base-Backbone interact. energy: -0.180 local terms energy: -274.785088 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -42.738 tors. eta vs tors. theta energy: -70.762 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: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -913.831961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.831961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.831961 (E_RNA) where: Base-Base interactions energy: -521.263 where: short stacking energy: -250.959 Base-Backbone interact. energy: -0.750 local terms energy: -256.818684 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -68.574 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: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -899.589728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.589728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.589728 (E_RNA) where: Base-Base interactions energy: -524.603 where: short stacking energy: -231.793 Base-Backbone interact. energy: -0.758 local terms energy: -239.228349 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -55.146 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: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -896.803656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.803656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.003656 (E_RNA) where: Base-Base interactions energy: -511.884 where: short stacking energy: -222.834 Base-Backbone interact. energy: -1.576 local terms energy: -246.543747 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -43.235 tors. eta vs tors. theta energy: -44.786 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: 224 Temperature: 1.150000 Total energy: -845.276592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.276592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.676592 (E_RNA) where: Base-Base interactions energy: -502.120 where: short stacking energy: -201.223 Base-Backbone interact. energy: -0.420 local terms energy: -213.136201 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -43.696 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: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -844.144259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.144259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.744259 (E_RNA) where: Base-Base interactions energy: -493.383 where: short stacking energy: -199.838 Base-Backbone interact. energy: -1.557 local terms energy: -217.803987 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -53.109 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: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -764.994157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.994157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.194157 (E_RNA) where: Base-Base interactions energy: -455.553 where: short stacking energy: -192.700 Base-Backbone interact. energy: 1.303 local terms energy: -173.944853 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -41.404 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: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -763.723129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.723129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.723129 (E_RNA) where: Base-Base interactions energy: -433.617 where: short stacking energy: -181.404 Base-Backbone interact. energy: -0.327 local terms energy: -194.778517 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -39.963 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: 224 Temperature: 1.350000 Total energy: -708.418696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.418696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.618696 (E_RNA) where: Base-Base interactions energy: -418.319 where: short stacking energy: -168.892 Base-Backbone interact. energy: 2.475 local terms energy: -164.774907 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -31.447 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: 225 Temperature: 0.900000 Total energy: -1015.445668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.445668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.445668 (E_RNA) where: Base-Base interactions energy: -607.533 where: short stacking energy: -253.771 Base-Backbone interact. energy: 0.328 local terms energy: -273.240640 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -72.331 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: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -999.504550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.504550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.704550 (E_RNA) where: Base-Base interactions energy: -580.594 where: short stacking energy: -268.354 Base-Backbone interact. energy: -2.311 local terms energy: -279.798975 where: bonds (distance) C4'-P energy: -54.934 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -61.552 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -75.958 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: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -910.056046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.056046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.256046 (E_RNA) where: Base-Base interactions energy: -508.543 where: short stacking energy: -240.087 Base-Backbone interact. energy: -1.028 local terms energy: -263.684836 where: bonds (distance) C4'-P energy: -52.100 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -56.440 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -58.497 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: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -890.561402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.561402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.761402 (E_RNA) where: Base-Base interactions energy: -513.711 where: short stacking energy: -201.358 Base-Backbone interact. energy: -0.479 local terms energy: -239.571460 where: bonds (distance) C4'-P energy: -52.378 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -46.700 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: 225 Temperature: 1.100000 Total energy: -860.338063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.338063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.538063 (E_RNA) where: Base-Base interactions energy: -495.750 where: short stacking energy: -224.777 Base-Backbone interact. energy: 0.537 local terms energy: -237.325021 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -60.056 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: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -858.693478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.693478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.693478 (E_RNA) where: Base-Base interactions energy: -496.288 where: short stacking energy: -193.618 Base-Backbone interact. energy: -0.251 local terms energy: -236.155001 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -54.396 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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -838.508430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.508430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.308430 (E_RNA) where: Base-Base interactions energy: -477.658 where: short stacking energy: -206.633 Base-Backbone interact. energy: -1.093 local terms energy: -226.557692 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -60.933 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: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -739.361084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.361084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.561084 (E_RNA) where: Base-Base interactions energy: -407.122 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.043 local terms energy: -195.395704 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -34.001 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: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -769.152457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.152457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.152457 (E_RNA) where: Base-Base interactions energy: -434.198 where: short stacking energy: -188.749 Base-Backbone interact. energy: 0.372 local terms energy: -200.326473 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -49.516 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: 225 Temperature: 1.350000 Total energy: -697.924945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.924945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.924945 (E_RNA) where: Base-Base interactions energy: -373.358 where: short stacking energy: -153.351 Base-Backbone interact. energy: -2.127 local terms energy: -196.440178 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -33.708 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: 226 Temperature: 0.900000 Total energy: -1021.152459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.152459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.352459 (E_RNA) where: Base-Base interactions energy: -623.017 where: short stacking energy: -249.563 Base-Backbone interact. energy: -0.475 local terms energy: -260.860576 where: bonds (distance) C4'-P energy: -56.292 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -68.374 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: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1006.688211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.688211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.888211 (E_RNA) where: Base-Base interactions energy: -585.305 where: short stacking energy: -276.048 Base-Backbone interact. energy: 0.414 local terms energy: -284.996553 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -43.246 tors. eta vs tors. theta energy: -80.657 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: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -909.611526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.611526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.811526 (E_RNA) where: Base-Base interactions energy: -508.914 where: short stacking energy: -235.837 Base-Backbone interact. energy: -0.753 local terms energy: -263.144420 where: bonds (distance) C4'-P energy: -55.165 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -58.903 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -65.147 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: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -899.335530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.335530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.535530 (E_RNA) where: Base-Base interactions energy: -526.047 where: short stacking energy: -233.439 Base-Backbone interact. energy: 0.129 local terms energy: -236.618370 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -55.251 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: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -866.196715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.196715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.796715 (E_RNA) where: Base-Base interactions energy: -506.160 where: short stacking energy: -218.907 Base-Backbone interact. energy: -0.339 local terms energy: -228.298078 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -56.480 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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -839.055553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.055553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.455553 (E_RNA) where: Base-Base interactions energy: -487.202 where: short stacking energy: -198.946 Base-Backbone interact. energy: 0.408 local terms energy: -222.661726 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -53.534 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: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -786.900796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.900796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.700796 (E_RNA) where: Base-Base interactions energy: -448.492 where: short stacking energy: -184.485 Base-Backbone interact. energy: 1.828 local terms energy: -207.037166 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -42.157 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: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -809.498389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.498389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.298389 (E_RNA) where: Base-Base interactions energy: -476.814 where: short stacking energy: -208.060 Base-Backbone interact. energy: 0.365 local terms energy: -199.849734 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -49.318 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: 226 Temperature: 1.300000 Total energy: -720.151946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.151946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.751946 (E_RNA) where: Base-Base interactions energy: -395.025 where: short stacking energy: -175.886 Base-Backbone interact. energy: -0.693 local terms energy: -202.033150 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -760.747051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.747051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.747051 (E_RNA) where: Base-Base interactions energy: -428.353 where: short stacking energy: -187.727 Base-Backbone interact. energy: -0.228 local terms energy: -197.165663 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -48.097 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: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1008.880296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.880296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.680296 (E_RNA) where: Base-Base interactions energy: -597.652 where: short stacking energy: -256.141 Base-Backbone interact. energy: 1.197 local terms energy: -279.225275 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -42.817 tors. eta vs tors. theta energy: -68.602 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: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -992.787826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.787826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.787826 (E_RNA) where: Base-Base interactions energy: -578.636 where: short stacking energy: -271.018 Base-Backbone interact. energy: -1.123 local terms energy: -278.028454 where: bonds (distance) C4'-P energy: -52.224 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -76.954 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: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -918.879236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.879236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.079236 (E_RNA) where: Base-Base interactions energy: -535.864 where: short stacking energy: -248.826 Base-Backbone interact. energy: -0.180 local terms energy: -246.035414 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -65.774 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: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -905.147079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.147079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.147079 (E_RNA) where: Base-Base interactions energy: -530.665 where: short stacking energy: -227.235 Base-Backbone interact. energy: 3.166 local terms energy: -242.647801 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -56.019 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: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -871.410568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.410568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.010568 (E_RNA) where: Base-Base interactions energy: -512.965 where: short stacking energy: -212.304 Base-Backbone interact. energy: -1.781 local terms energy: -225.265041 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -48.037 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -842.991144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.991144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.391144 (E_RNA) where: Base-Base interactions energy: -503.291 where: short stacking energy: -219.482 Base-Backbone interact. energy: 3.511 local terms energy: -213.611059 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -45.111 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: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -809.639234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.639234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.839234 (E_RNA) where: Base-Base interactions energy: -442.384 where: short stacking energy: -185.337 Base-Backbone interact. energy: 1.621 local terms energy: -232.076961 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -53.773 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: 227 Temperature: 1.250000 Total energy: -735.426344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.426344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.626344 (E_RNA) where: Base-Base interactions energy: -411.698 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.368 local terms energy: -195.560823 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -30.365 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: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -778.375607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.375607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.575607 (E_RNA) where: Base-Base interactions energy: -435.429 where: short stacking energy: -184.800 Base-Backbone interact. energy: -0.958 local terms energy: -205.188173 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -46.985 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: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -740.811773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.811773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.611773 (E_RNA) where: Base-Base interactions energy: -401.817 where: short stacking energy: -189.708 Base-Backbone interact. energy: -0.421 local terms energy: -205.373609 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -41.985 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: 228 Temperature: 0.900000 Total energy: -1015.298705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.298705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.498705 (E_RNA) where: Base-Base interactions energy: -612.682 where: short stacking energy: -262.853 Base-Backbone interact. energy: -1.140 local terms energy: -264.676690 where: bonds (distance) C4'-P energy: -54.434 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -69.470 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: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -984.578373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.578373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.778373 (E_RNA) where: Base-Base interactions energy: -569.527 where: short stacking energy: -249.487 Base-Backbone interact. energy: 0.703 local terms energy: -278.953590 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -65.559 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -68.266 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: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -934.403748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.403748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.603748 (E_RNA) where: Base-Base interactions energy: -540.576 where: short stacking energy: -238.771 Base-Backbone interact. energy: -1.088 local terms energy: -255.940104 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -55.623 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -69.422 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: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -894.941755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.941755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.541755 (E_RNA) where: Base-Base interactions energy: -532.050 where: short stacking energy: -215.447 Base-Backbone interact. energy: -0.414 local terms energy: -231.077783 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -45.063 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: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -884.776557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.776557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.176557 (E_RNA) where: Base-Base interactions energy: -527.997 where: short stacking energy: -222.250 Base-Backbone interact. energy: 0.145 local terms energy: -227.325440 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -49.657 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: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -871.718820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.718820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.718820 (E_RNA) where: Base-Base interactions energy: -524.659 where: short stacking energy: -218.101 Base-Backbone interact. energy: -0.596 local terms energy: -220.463038 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -57.448 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: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -785.300382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.300382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.300382 (E_RNA) where: Base-Base interactions energy: -420.361 where: short stacking energy: -179.197 Base-Backbone interact. energy: -0.719 local terms energy: -229.220640 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -42.446 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: 228 Temperature: 1.250000 Total energy: -740.025142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.025142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.625142 (E_RNA) where: Base-Base interactions energy: -411.732 where: short stacking energy: -179.556 Base-Backbone interact. energy: -1.198 local terms energy: -204.694855 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -745.742720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.742720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.942720 (E_RNA) where: Base-Base interactions energy: -408.865 where: short stacking energy: -177.904 Base-Backbone interact. energy: -0.301 local terms energy: -199.776965 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -35.920 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: 228 Temperature: 1.350000 Total energy: -747.768041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.768041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.768041 (E_RNA) where: Base-Base interactions energy: -416.078 where: short stacking energy: -172.101 Base-Backbone interact. energy: 0.223 local terms energy: -205.912815 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -41.485 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: 229 Temperature: 0.900000 Total energy: -1010.731050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.731050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.931050 (E_RNA) where: Base-Base interactions energy: -608.404 where: short stacking energy: -270.794 Base-Backbone interact. energy: -0.089 local terms energy: -265.437322 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -75.963 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: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -985.547605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.547605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.347605 (E_RNA) where: Base-Base interactions energy: -580.890 where: short stacking energy: -272.468 Base-Backbone interact. energy: 0.693 local terms energy: -272.151178 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -58.337 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -75.361 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: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -905.266476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.266476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.266476 (E_RNA) where: Base-Base interactions energy: -514.155 where: short stacking energy: -225.160 Base-Backbone interact. energy: -1.364 local terms energy: -254.747682 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -56.833 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -55.883 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: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -897.781798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.781798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.981798 (E_RNA) where: Base-Base interactions energy: -534.930 where: short stacking energy: -228.780 Base-Backbone interact. energy: -0.314 local terms energy: -234.737780 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -51.127 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: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -862.979377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.979377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.179377 (E_RNA) where: Base-Base interactions energy: -497.207 where: short stacking energy: -208.415 Base-Backbone interact. energy: -0.935 local terms energy: -228.036650 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -55.482 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -54.131 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: 229 Temperature: 1.150000 Total energy: -855.286152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.286152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.886152 (E_RNA) where: Base-Base interactions energy: -507.939 where: short stacking energy: -205.347 Base-Backbone interact. energy: -0.792 local terms energy: -215.154626 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -44.045 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: 229 Temperature: 1.200000 Total energy: -782.780846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.780846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.780846 (E_RNA) where: Base-Base interactions energy: -431.074 where: short stacking energy: -171.542 Base-Backbone interact. energy: -2.026 local terms energy: -214.681200 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -38.537 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: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -774.261738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.261738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.261738 (E_RNA) where: Base-Base interactions energy: -435.945 where: short stacking energy: -185.243 Base-Backbone interact. energy: -0.808 local terms energy: -202.508930 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -48.535 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: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -676.959276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.959276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.959276 (E_RNA) where: Base-Base interactions energy: -357.712 where: short stacking energy: -157.551 Base-Backbone interact. energy: 1.559 local terms energy: -194.806637 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -19.251 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: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -744.315248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.315248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.315248 (E_RNA) where: Base-Base interactions energy: -405.360 where: short stacking energy: -176.427 Base-Backbone interact. energy: 0.440 local terms energy: -204.394516 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -35.332 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: 230 Temperature: 0.900000 Total energy: -1005.709741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.709741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.709741 (E_RNA) where: Base-Base interactions energy: -593.560 where: short stacking energy: -255.010 Base-Backbone interact. energy: 0.106 local terms energy: -277.255922 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -57.960 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: -73.830 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: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1013.592781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.592781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.592781 (E_RNA) where: Base-Base interactions energy: -602.000 where: short stacking energy: -271.051 Base-Backbone interact. energy: -1.716 local terms energy: -274.877038 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -60.749 flat angles P-C4'-P energy: -43.185 tors. eta vs tors. theta energy: -77.566 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: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -889.933399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.933399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.933399 (E_RNA) where: Base-Base interactions energy: -515.841 where: short stacking energy: -242.502 Base-Backbone interact. energy: -0.596 local terms energy: -247.496660 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -56.839 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -45.279 tors. eta vs tors. theta energy: -50.549 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: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -898.147091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.147091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.147091 (E_RNA) where: Base-Base interactions energy: -521.932 where: short stacking energy: -244.345 Base-Backbone interact. energy: -0.681 local terms energy: -240.534468 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -60.237 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: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -867.569067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.569067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.369067 (E_RNA) where: Base-Base interactions energy: -514.387 where: short stacking energy: -208.025 Base-Backbone interact. energy: 0.227 local terms energy: -220.208965 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.252 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: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -850.233252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.233252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.633252 (E_RNA) where: Base-Base interactions energy: -490.343 where: short stacking energy: -200.259 Base-Backbone interact. energy: -0.410 local terms energy: -229.879807 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -46.685 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: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -770.589503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.589503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.589503 (E_RNA) where: Base-Base interactions energy: -422.068 where: short stacking energy: -177.653 Base-Backbone interact. energy: -0.769 local terms energy: -212.752857 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -50.060 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: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -759.206724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.206724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.006724 (E_RNA) where: Base-Base interactions energy: -417.835 where: short stacking energy: -176.285 Base-Backbone interact. energy: -2.207 local terms energy: -205.964717 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -39.800 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: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -746.651695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.651695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.651695 (E_RNA) where: Base-Base interactions energy: -425.101 where: short stacking energy: -172.132 Base-Backbone interact. energy: 0.156 local terms energy: -186.705897 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -45.784 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: 230 Temperature: 1.350000 Total energy: -682.495065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.495065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.495065 (E_RNA) where: Base-Base interactions energy: -390.993 where: short stacking energy: -154.310 Base-Backbone interact. energy: -3.811 local terms energy: -170.690906 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -18.742 Dist. restrs. and SS energy: -117.000 (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: 231 Temperature: 0.900000 Total energy: -1017.636878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.636878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.836878 (E_RNA) where: Base-Base interactions energy: -598.282 where: short stacking energy: -269.191 Base-Backbone interact. energy: -0.315 local terms energy: -282.239865 where: bonds (distance) C4'-P energy: -56.129 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -60.624 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -77.742 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: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1006.322765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.322765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.522765 (E_RNA) where: Base-Base interactions energy: -600.751 where: short stacking energy: -274.239 Base-Backbone interact. energy: -1.709 local terms energy: -267.062887 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -60.742 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -78.378 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: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -915.837210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.837210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.237210 (E_RNA) where: Base-Base interactions energy: -540.211 where: short stacking energy: -249.421 Base-Backbone interact. energy: -2.321 local terms energy: -243.705170 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -59.913 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: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -887.891010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.891010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.891010 (E_RNA) where: Base-Base interactions energy: -500.541 where: short stacking energy: -233.615 Base-Backbone interact. energy: 3.082 local terms energy: -255.432580 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -68.023 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: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -872.642587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.642587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.442587 (E_RNA) where: Base-Base interactions energy: -522.634 where: short stacking energy: -213.752 Base-Backbone interact. energy: -0.857 local terms energy: -215.951774 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -51.516 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: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -862.737783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.737783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.937783 (E_RNA) where: Base-Base interactions energy: -513.750 where: short stacking energy: -202.165 Base-Backbone interact. energy: -0.895 local terms energy: -220.292263 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -50.089 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: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -803.077318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.077318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.477318 (E_RNA) where: Base-Base interactions energy: -449.081 where: short stacking energy: -209.345 Base-Backbone interact. energy: -1.712 local terms energy: -222.684805 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -45.835 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: 231 Temperature: 1.250000 Total energy: -757.378017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.378017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.578017 (E_RNA) where: Base-Base interactions energy: -421.542 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.776 local terms energy: -198.259479 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -35.552 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: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -763.336350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.336350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.536350 (E_RNA) where: Base-Base interactions energy: -429.469 where: short stacking energy: -174.165 Base-Backbone interact. energy: -1.060 local terms energy: -196.006824 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -32.389 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: 231 Temperature: 1.350000 Total energy: -707.913648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.913648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.913648 (E_RNA) where: Base-Base interactions energy: -409.034 where: short stacking energy: -168.867 Base-Backbone interact. energy: 0.313 local terms energy: -182.193037 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1031.759471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.759471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.759471 (E_RNA) where: Base-Base interactions energy: -624.628 where: short stacking energy: -268.303 Base-Backbone interact. energy: -0.616 local terms energy: -271.515741 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -58.883 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -72.772 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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -999.436389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.436389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.436389 (E_RNA) where: Base-Base interactions energy: -599.816 where: short stacking energy: -258.468 Base-Backbone interact. energy: -0.770 local terms energy: -263.850857 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -56.228 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -74.935 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: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -912.596277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.596277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.996277 (E_RNA) where: Base-Base interactions energy: -531.486 where: short stacking energy: -244.500 Base-Backbone interact. energy: 0.069 local terms energy: -251.579909 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -60.942 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: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -912.065061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.065061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.865061 (E_RNA) where: Base-Base interactions energy: -521.588 where: short stacking energy: -231.061 Base-Backbone interact. energy: 2.947 local terms energy: -260.224073 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -59.245 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -60.969 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: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -883.905047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.905047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.905047 (E_RNA) where: Base-Base interactions energy: -517.197 where: short stacking energy: -212.514 Base-Backbone interact. energy: 0.391 local terms energy: -232.098859 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -58.803 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: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -859.268860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.268860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.468860 (E_RNA) where: Base-Base interactions energy: -505.690 where: short stacking energy: -204.126 Base-Backbone interact. energy: 0.103 local terms energy: -225.882225 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -43.967 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: 232 Temperature: 1.200000 Total energy: -792.828168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.828168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.828168 (E_RNA) where: Base-Base interactions energy: -441.462 where: short stacking energy: -192.120 Base-Backbone interact. energy: 0.105 local terms energy: -216.471236 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -43.054 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: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -789.045160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.045160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.045160 (E_RNA) where: Base-Base interactions energy: -421.655 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.414 local terms energy: -231.976512 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -43.839 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: 232 Temperature: 1.300000 Total energy: -786.646992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.646992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.846992 (E_RNA) where: Base-Base interactions energy: -451.547 where: short stacking energy: -194.795 Base-Backbone interact. energy: 5.076 local terms energy: -203.375825 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -41.850 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: 232 Temperature: 1.350000 Total energy: -698.507200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.507200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.707200 (E_RNA) where: Base-Base interactions energy: -387.361 where: short stacking energy: -144.742 Base-Backbone interact. energy: 0.174 local terms energy: -183.520088 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -27.976 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: 233 Temperature: 0.900000 Total energy: -996.039419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.039419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.239419 (E_RNA) where: Base-Base interactions energy: -592.963 where: short stacking energy: -256.303 Base-Backbone interact. energy: -0.771 local terms energy: -265.505289 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -65.351 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: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1005.976856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.976856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.576856 (E_RNA) where: Base-Base interactions energy: -589.218 where: short stacking energy: -269.982 Base-Backbone interact. energy: 0.457 local terms energy: -285.815991 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -62.379 flat angles C4'-P-C4' energy: -60.200 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -72.752 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: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -919.678730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.678730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.078730 (E_RNA) where: Base-Base interactions energy: -526.280 where: short stacking energy: -229.211 Base-Backbone interact. energy: -0.860 local terms energy: -262.937844 where: bonds (distance) C4'-P energy: -56.380 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -59.208 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -58.885 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: 233 Temperature: 1.050000 Total energy: -888.903799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.903799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.703799 (E_RNA) where: Base-Base interactions energy: -523.238 where: short stacking energy: -228.383 Base-Backbone interact. energy: 0.977 local terms energy: -233.442797 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -50.262 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: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -869.618686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.618686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.818686 (E_RNA) where: Base-Base interactions energy: -485.396 where: short stacking energy: -212.367 Base-Backbone interact. energy: 5.161 local terms energy: -252.583592 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -61.117 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -57.835 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: 233 Temperature: 1.150000 Total energy: -856.579905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.579905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.179905 (E_RNA) where: Base-Base interactions energy: -522.806 where: short stacking energy: -209.967 Base-Backbone interact. energy: 1.071 local terms energy: -203.445866 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -34.693 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: 233 Temperature: 1.200000 Total energy: -799.098612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.098612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.298612 (E_RNA) where: Base-Base interactions energy: -440.973 where: short stacking energy: -192.558 Base-Backbone interact. energy: -0.773 local terms energy: -220.552593 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -48.030 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: 233 Temperature: 1.250000 Total energy: -805.533811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.533811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.533811 (E_RNA) where: Base-Base interactions energy: -472.408 where: short stacking energy: -206.381 Base-Backbone interact. energy: -2.075 local terms energy: -196.051699 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -49.258 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: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -772.145059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.145059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.745059 (E_RNA) where: Base-Base interactions energy: -429.905 where: short stacking energy: -176.730 Base-Backbone interact. energy: 2.053 local terms energy: -212.893090 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -42.634 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: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -694.515222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.515222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.115222 (E_RNA) where: Base-Base interactions energy: -384.805 where: short stacking energy: -160.342 Base-Backbone interact. energy: -1.741 local terms energy: -185.568928 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1016.083328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.083328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.283328 (E_RNA) where: Base-Base interactions energy: -615.958 where: short stacking energy: -260.851 Base-Backbone interact. energy: 0.956 local terms energy: -264.282117 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -72.170 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: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1006.257538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.257538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.257538 (E_RNA) where: Base-Base interactions energy: -592.846 where: short stacking energy: -276.400 Base-Backbone interact. energy: 1.592 local terms energy: -280.003617 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -74.466 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: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -913.583531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.583531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.583531 (E_RNA) where: Base-Base interactions energy: -535.652 where: short stacking energy: -239.039 Base-Backbone interact. energy: -1.038 local terms energy: -241.893346 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -56.181 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: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -896.818887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.818887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.018887 (E_RNA) where: Base-Base interactions energy: -542.503 where: short stacking energy: -223.273 Base-Backbone interact. energy: -0.716 local terms energy: -216.800246 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -53.317 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: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -857.930533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.930533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.330533 (E_RNA) where: Base-Base interactions energy: -509.856 where: short stacking energy: -207.092 Base-Backbone interact. energy: 0.655 local terms energy: -219.129257 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -48.439 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: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -859.443551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.443551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.043551 (E_RNA) where: Base-Base interactions energy: -485.916 where: short stacking energy: -203.578 Base-Backbone interact. energy: -0.521 local terms energy: -241.606440 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -55.682 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -60.694 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: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -816.539583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.539583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.539583 (E_RNA) where: Base-Base interactions energy: -465.890 where: short stacking energy: -186.711 Base-Backbone interact. energy: -0.906 local terms energy: -214.743173 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -43.426 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: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -784.144019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.144019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.544019 (E_RNA) where: Base-Base interactions energy: -430.251 where: short stacking energy: -198.166 Base-Backbone interact. energy: 0.700 local terms energy: -224.992438 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -49.661 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: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -759.817788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.817788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.017788 (E_RNA) where: Base-Base interactions energy: -426.259 where: short stacking energy: -184.803 Base-Backbone interact. energy: 0.812 local terms energy: -197.570011 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -40.843 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: 234 Temperature: 1.350000 Total energy: -713.002190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.002190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.202190 (E_RNA) where: Base-Base interactions energy: -392.244 where: short stacking energy: -166.484 Base-Backbone interact. energy: -1.187 local terms energy: -200.770632 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: -118.800 (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: 235 Temperature: 0.900000 Total energy: -1001.082814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.082814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.282814 (E_RNA) where: Base-Base interactions energy: -577.339 where: short stacking energy: -248.536 Base-Backbone interact. energy: -0.293 local terms energy: -286.650682 where: bonds (distance) C4'-P energy: -61.954 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -43.071 tors. eta vs tors. theta energy: -69.945 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: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -987.143671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.143671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.143671 (E_RNA) where: Base-Base interactions energy: -573.503 where: short stacking energy: -255.299 Base-Backbone interact. energy: -0.949 local terms energy: -277.691652 where: bonds (distance) C4'-P energy: -57.984 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -61.436 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -64.413 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: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -924.270609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.270609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.470609 (E_RNA) where: Base-Base interactions energy: -537.212 where: short stacking energy: -229.543 Base-Backbone interact. energy: -0.872 local terms energy: -249.386900 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -54.091 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: 235 Temperature: 1.050000 Total energy: -903.822618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.822618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.822618 (E_RNA) where: Base-Base interactions energy: -523.924 where: short stacking energy: -220.405 Base-Backbone interact. energy: -0.574 local terms energy: -244.325017 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -58.397 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -54.473 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: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -876.110691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.110691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.510691 (E_RNA) where: Base-Base interactions energy: -503.129 where: short stacking energy: -209.916 Base-Backbone interact. energy: -0.549 local terms energy: -242.832956 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -48.882 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: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -846.091302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.091302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.891302 (E_RNA) where: Base-Base interactions energy: -490.094 where: short stacking energy: -207.799 Base-Backbone interact. energy: 1.502 local terms energy: -224.298820 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -50.575 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: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -835.853439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.853439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.653439 (E_RNA) where: Base-Base interactions energy: -472.828 where: short stacking energy: -213.516 Base-Backbone interact. energy: 0.451 local terms energy: -230.277268 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -53.964 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: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -803.995194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.995194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.995194 (E_RNA) where: Base-Base interactions energy: -441.165 where: short stacking energy: -198.006 Base-Backbone interact. energy: 0.750 local terms energy: -228.580009 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -57.858 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: 235 Temperature: 1.300000 Total energy: -774.758804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.758804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.758804 (E_RNA) where: Base-Base interactions energy: -436.894 where: short stacking energy: -175.546 Base-Backbone interact. energy: -3.263 local terms energy: -199.601929 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -39.100 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: 235 Temperature: 1.350000 Total energy: -688.140786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.140786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.740786 (E_RNA) where: Base-Base interactions energy: -391.657 where: short stacking energy: -159.596 Base-Backbone interact. energy: -1.369 local terms energy: -172.715257 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1019.604980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.604980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.604980 (E_RNA) where: Base-Base interactions energy: -603.877 where: short stacking energy: -252.567 Base-Backbone interact. energy: -1.744 local terms energy: -278.984308 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -61.847 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -73.580 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: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -994.776577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.776577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.976577 (E_RNA) where: Base-Base interactions energy: -583.931 where: short stacking energy: -282.287 Base-Backbone interact. energy: -0.695 local terms energy: -273.350537 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -58.990 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -86.079 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: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -927.141556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.141556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.741556 (E_RNA) where: Base-Base interactions energy: -550.685 where: short stacking energy: -253.895 Base-Backbone interact. energy: -0.117 local terms energy: -244.940026 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -62.262 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: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -898.939998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.939998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.139998 (E_RNA) where: Base-Base interactions energy: -517.746 where: short stacking energy: -206.236 Base-Backbone interact. energy: -0.817 local terms energy: -243.577387 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -58.206 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: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -862.239581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.239581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.439581 (E_RNA) where: Base-Base interactions energy: -477.974 where: short stacking energy: -191.443 Base-Backbone interact. energy: -0.611 local terms energy: -246.854755 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -55.380 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -42.663 tors. eta vs tors. theta energy: -56.741 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: 236 Temperature: 1.150000 Total energy: -857.511294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.511294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.911294 (E_RNA) where: Base-Base interactions energy: -514.209 where: short stacking energy: -211.187 Base-Backbone interact. energy: -0.711 local terms energy: -212.991936 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -46.519 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: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -827.004042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.004042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.004042 (E_RNA) where: Base-Base interactions energy: -475.322 where: short stacking energy: -206.426 Base-Backbone interact. energy: 0.336 local terms energy: -217.018030 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -49.910 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: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -795.447277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.447277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.047277 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -191.587 Base-Backbone interact. energy: 0.726 local terms energy: -229.673835 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -49.578 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: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -756.882885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.882885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.682885 (E_RNA) where: Base-Base interactions energy: -421.224 where: short stacking energy: -172.343 Base-Backbone interact. energy: 3.240 local terms energy: -205.698525 where: bonds (distance) C4'-P energy: -52.830 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -41.852 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: 236 Temperature: 1.350000 Total energy: -714.645443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.645443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.645443 (E_RNA) where: Base-Base interactions energy: -405.129 where: short stacking energy: -173.408 Base-Backbone interact. energy: -0.381 local terms energy: -192.135124 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -29.120 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1012.949822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.949822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.149822 (E_RNA) where: Base-Base interactions energy: -597.606 where: short stacking energy: -261.315 Base-Backbone interact. energy: -1.325 local terms energy: -277.219029 where: bonds (distance) C4'-P energy: -49.974 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -59.920 flat angles P-C4'-P energy: -41.933 tors. eta vs tors. theta energy: -71.117 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: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -990.683818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.683818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.883818 (E_RNA) where: Base-Base interactions energy: -578.124 where: short stacking energy: -277.033 Base-Backbone interact. energy: -1.539 local terms energy: -274.221285 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -81.149 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -921.799124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.799124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.999124 (E_RNA) where: Base-Base interactions energy: -520.075 where: short stacking energy: -232.110 Base-Backbone interact. energy: -1.917 local terms energy: -263.007178 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -59.512 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -64.756 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: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -895.493686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.493686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.693686 (E_RNA) where: Base-Base interactions energy: -529.129 where: short stacking energy: -230.306 Base-Backbone interact. energy: -0.510 local terms energy: -229.055045 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -54.825 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: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -852.889257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.889257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.689257 (E_RNA) where: Base-Base interactions energy: -486.851 where: short stacking energy: -219.694 Base-Backbone interact. energy: 0.033 local terms energy: -232.871605 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -58.894 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: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -877.668955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.668955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.268955 (E_RNA) where: Base-Base interactions energy: -508.393 where: short stacking energy: -211.201 Base-Backbone interact. energy: -1.147 local terms energy: -236.729372 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -53.765 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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -825.984214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.984214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.784214 (E_RNA) where: Base-Base interactions energy: -463.686 where: short stacking energy: -202.471 Base-Backbone interact. energy: -0.989 local terms energy: -228.108495 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -53.082 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: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -825.737382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.737382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.937382 (E_RNA) where: Base-Base interactions energy: -468.836 where: short stacking energy: -215.668 Base-Backbone interact. energy: -0.915 local terms energy: -219.186985 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -50.584 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: 237 Temperature: 1.300000 Total energy: -768.433797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.433797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.833797 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -186.814 Base-Backbone interact. energy: -2.050 local terms energy: -207.858582 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -44.486 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: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -700.448983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.448983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.048983 (E_RNA) where: Base-Base interactions energy: -392.713 where: short stacking energy: -158.424 Base-Backbone interact. energy: 0.039 local terms energy: -185.375623 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1009.543304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.543304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.743304 (E_RNA) where: Base-Base interactions energy: -590.368 where: short stacking energy: -275.360 Base-Backbone interact. energy: -0.672 local terms energy: -281.702657 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -46.276 tors. eta vs tors. theta energy: -75.429 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: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -991.353072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.353072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.153072 (E_RNA) where: Base-Base interactions energy: -582.383 where: short stacking energy: -253.013 Base-Backbone interact. energy: -1.132 local terms energy: -274.638121 where: bonds (distance) C4'-P energy: -55.479 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -75.772 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: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -914.157150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.157150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.157150 (E_RNA) where: Base-Base interactions energy: -554.722 where: short stacking energy: -230.985 Base-Backbone interact. energy: -2.125 local terms energy: -222.310400 where: bonds (distance) C4'-P energy: -50.838 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -55.927 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: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -897.310342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.310342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.510342 (E_RNA) where: Base-Base interactions energy: -518.364 where: short stacking energy: -214.017 Base-Backbone interact. energy: -0.971 local terms energy: -241.175466 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -60.778 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: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -886.002696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.002696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.602696 (E_RNA) where: Base-Base interactions energy: -512.671 where: short stacking energy: -210.213 Base-Backbone interact. energy: -0.307 local terms energy: -241.625328 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -47.662 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: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -840.695568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.695568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.695568 (E_RNA) where: Base-Base interactions energy: -485.063 where: short stacking energy: -209.620 Base-Backbone interact. energy: 0.255 local terms energy: -220.887947 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -51.423 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: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -817.770878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.770878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.970878 (E_RNA) where: Base-Base interactions energy: -474.045 where: short stacking energy: -196.294 Base-Backbone interact. energy: 1.528 local terms energy: -217.453309 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -55.927 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: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -809.881412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.881412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.881412 (E_RNA) where: Base-Base interactions energy: -471.259 where: short stacking energy: -192.913 Base-Backbone interact. energy: 2.904 local terms energy: -206.526036 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -47.669 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: 238 Temperature: 1.300000 Total energy: -768.811434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.811434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.011434 (E_RNA) where: Base-Base interactions energy: -422.660 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.527 local terms energy: -208.824293 where: bonds (distance) C4'-P energy: -53.730 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -32.129 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: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -710.461934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.461934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.861934 (E_RNA) where: Base-Base interactions energy: -400.792 where: short stacking energy: -154.283 Base-Backbone interact. energy: 1.605 local terms energy: -181.674953 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -26.388 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: 239 Temperature: 0.900000 Total energy: -996.715985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.715985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.915985 (E_RNA) where: Base-Base interactions energy: -593.718 where: short stacking energy: -261.708 Base-Backbone interact. energy: -0.548 local terms energy: -265.649687 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -67.086 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: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -986.177690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.177690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.177690 (E_RNA) where: Base-Base interactions energy: -574.086 where: short stacking energy: -274.917 Base-Backbone interact. energy: -0.135 local terms energy: -276.956430 where: bonds (distance) C4'-P energy: -52.228 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -79.554 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: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -914.775526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.775526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.775526 (E_RNA) where: Base-Base interactions energy: -537.121 where: short stacking energy: -228.121 Base-Backbone interact. energy: -0.113 local terms energy: -242.541498 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -47.771 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: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -905.296867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.296867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.496867 (E_RNA) where: Base-Base interactions energy: -551.010 where: short stacking energy: -240.484 Base-Backbone interact. energy: -0.037 local terms energy: -226.449630 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -51.532 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: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -871.244416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.244416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.044416 (E_RNA) where: Base-Base interactions energy: -500.735 where: short stacking energy: -212.520 Base-Backbone interact. energy: -1.402 local terms energy: -235.907648 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -50.927 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: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -849.532737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.532737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.532737 (E_RNA) where: Base-Base interactions energy: -487.107 where: short stacking energy: -208.681 Base-Backbone interact. energy: -0.962 local terms energy: -226.463403 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -59.567 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: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -846.767706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.767706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.967706 (E_RNA) where: Base-Base interactions energy: -483.308 where: short stacking energy: -215.966 Base-Backbone interact. energy: 3.043 local terms energy: -229.702979 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -58.294 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -53.058 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: 239 Temperature: 1.250000 Total energy: -764.320063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.320063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.920063 (E_RNA) where: Base-Base interactions energy: -428.402 where: short stacking energy: -179.764 Base-Backbone interact. energy: -0.725 local terms energy: -203.792444 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -34.435 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: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -761.734508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.734508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.934508 (E_RNA) where: Base-Base interactions energy: -438.970 where: short stacking energy: -181.768 Base-Backbone interact. energy: -0.738 local terms energy: -185.226297 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -41.132 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: 239 Temperature: 1.350000 Total energy: -703.929617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.929617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.929617 (E_RNA) where: Base-Base interactions energy: -413.660 where: short stacking energy: -160.424 Base-Backbone interact. energy: 2.382 local terms energy: -157.651598 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -20.476 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: 240 Temperature: 0.900000 Total energy: -1005.878329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.878329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.078329 (E_RNA) where: Base-Base interactions energy: -605.109 where: short stacking energy: -243.991 Base-Backbone interact. energy: 0.754 local terms energy: -264.723629 where: bonds (distance) C4'-P energy: -56.726 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -64.250 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: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1002.144916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.144916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.344916 (E_RNA) where: Base-Base interactions energy: -586.304 where: short stacking energy: -277.854 Base-Backbone interact. energy: -1.224 local terms energy: -277.816660 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -63.541 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -80.006 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: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -913.595428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.595428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.595428 (E_RNA) where: Base-Base interactions energy: -536.534 where: short stacking energy: -219.375 Base-Backbone interact. energy: -1.022 local terms energy: -241.039731 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -51.095 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: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -892.129039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.129039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.729039 (E_RNA) where: Base-Base interactions energy: -524.977 where: short stacking energy: -223.924 Base-Backbone interact. energy: -0.788 local terms energy: -234.964065 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -57.891 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: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -869.176415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.176415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.176415 (E_RNA) where: Base-Base interactions energy: -484.736 where: short stacking energy: -215.214 Base-Backbone interact. energy: -1.578 local terms energy: -247.862678 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -55.007 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: 240 Temperature: 1.150000 Total energy: -873.335880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.335880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.135880 (E_RNA) where: Base-Base interactions energy: -502.416 where: short stacking energy: -216.606 Base-Backbone interact. energy: -1.633 local terms energy: -236.086141 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -58.184 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: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -856.317692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.317692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.517692 (E_RNA) where: Base-Base interactions energy: -479.080 where: short stacking energy: -218.437 Base-Backbone interact. energy: -0.555 local terms energy: -239.883127 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -58.343 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -58.983 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: 240 Temperature: 1.250000 Total energy: -767.842202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.842202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.642202 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -176.579 Base-Backbone interact. energy: 1.389 local terms energy: -214.195968 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -37.783 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: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -782.859240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.859240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.859240 (E_RNA) where: Base-Base interactions energy: -434.906 where: short stacking energy: -174.522 Base-Backbone interact. energy: -1.305 local terms energy: -211.647311 where: bonds (distance) C4'-P energy: -59.151 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -41.248 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: 240 Temperature: 1.350000 Total energy: -667.167026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.167026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.367026 (E_RNA) where: Base-Base interactions energy: -361.644 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.329 local terms energy: -186.393524 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: -118.800 (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: 241 Temperature: 0.900000 Total energy: -1013.311646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.311646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.511646 (E_RNA) where: Base-Base interactions energy: -603.154 where: short stacking energy: -256.544 Base-Backbone interact. energy: -1.053 local terms energy: -272.304530 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -58.594 flat angles P-C4'-P energy: -42.978 tors. eta vs tors. theta energy: -76.876 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: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -982.903476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.903476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.103476 (E_RNA) where: Base-Base interactions energy: -570.049 where: short stacking energy: -256.694 Base-Backbone interact. energy: -1.190 local terms energy: -274.865176 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -69.994 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: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -908.884060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.884060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.084060 (E_RNA) where: Base-Base interactions energy: -538.372 where: short stacking energy: -220.004 Base-Backbone interact. energy: -1.629 local terms energy: -232.082966 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -54.004 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: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -896.125792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.125792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.325792 (E_RNA) where: Base-Base interactions energy: -532.703 where: short stacking energy: -216.369 Base-Backbone interact. energy: -0.519 local terms energy: -235.103387 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -51.654 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: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -870.790341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.790341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.990341 (E_RNA) where: Base-Base interactions energy: -477.244 where: short stacking energy: -206.007 Base-Backbone interact. energy: -1.379 local terms energy: -255.367271 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -55.301 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: 241 Temperature: 1.150000 Total energy: -858.200657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.200657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.400657 (E_RNA) where: Base-Base interactions energy: -491.781 where: short stacking energy: -200.468 Base-Backbone interact. energy: -0.791 local terms energy: -228.828570 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -61.390 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -51.485 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: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -812.769066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.769066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.369066 (E_RNA) where: Base-Base interactions energy: -441.772 where: short stacking energy: -192.238 Base-Backbone interact. energy: -0.550 local terms energy: -239.047534 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -55.290 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: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -789.309378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.309378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.309378 (E_RNA) where: Base-Base interactions energy: -462.053 where: short stacking energy: -174.756 Base-Backbone interact. energy: -1.771 local terms energy: -190.485406 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -40.090 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: 241 Temperature: 1.300000 Total energy: -754.773411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.773411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.773411 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -175.097 Base-Backbone interact. energy: 0.264 local terms energy: -201.536982 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -35.637 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: 241 Temperature: 1.350000 Total energy: -720.845871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.845871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.845871 (E_RNA) where: Base-Base interactions energy: -414.304 where: short stacking energy: -177.113 Base-Backbone interact. energy: 0.264 local terms energy: -189.805742 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: -117.000 (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: 242 Temperature: 0.900000 Total energy: -1031.404485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.404485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.404485 (E_RNA) where: Base-Base interactions energy: -601.806 where: short stacking energy: -283.759 Base-Backbone interact. energy: -1.715 local terms energy: -292.883970 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -64.257 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -80.551 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: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1000.283279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.283279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.283279 (E_RNA) where: Base-Base interactions energy: -592.651 where: short stacking energy: -271.155 Base-Backbone interact. energy: -0.794 local terms energy: -271.838356 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -53.904 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -74.750 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: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -917.944991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.944991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.744991 (E_RNA) where: Base-Base interactions energy: -543.640 where: short stacking energy: -229.687 Base-Backbone interact. energy: -0.933 local terms energy: -240.172339 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -53.431 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: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -916.290644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.290644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.090644 (E_RNA) where: Base-Base interactions energy: -535.552 where: short stacking energy: -221.215 Base-Backbone interact. energy: 2.557 local terms energy: -259.095698 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -61.892 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -52.470 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: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -880.426115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.426115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.026115 (E_RNA) where: Base-Base interactions energy: -503.699 where: short stacking energy: -223.902 Base-Backbone interact. energy: 0.079 local terms energy: -245.406238 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -55.095 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: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -874.810730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.810730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.810730 (E_RNA) where: Base-Base interactions energy: -515.001 where: short stacking energy: -204.277 Base-Backbone interact. energy: -1.659 local terms energy: -223.151444 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -50.639 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: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -850.445294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.445294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.445294 (E_RNA) where: Base-Base interactions energy: -464.619 where: short stacking energy: -197.474 Base-Backbone interact. energy: -0.569 local terms energy: -250.257354 where: bonds (distance) C4'-P energy: -53.319 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -54.978 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: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -767.467841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.467841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.267841 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -178.014 Base-Backbone interact. energy: -0.904 local terms energy: -199.236218 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -39.402 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: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -759.944303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.944303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.744303 (E_RNA) where: Base-Base interactions energy: -425.069 where: short stacking energy: -181.283 Base-Backbone interact. energy: 4.006 local terms energy: -205.681341 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -35.647 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: 242 Temperature: 1.350000 Total energy: -687.113698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.113698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.913698 (E_RNA) where: Base-Base interactions energy: -361.286 where: short stacking energy: -137.720 Base-Backbone interact. energy: -3.170 local terms energy: -198.458140 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -24.829 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: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1023.798881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.798881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.798881 (E_RNA) where: Base-Base interactions energy: -598.546 where: short stacking energy: -270.094 Base-Backbone interact. energy: -1.715 local terms energy: -288.537644 where: bonds (distance) C4'-P energy: -56.548 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -43.869 tors. eta vs tors. theta energy: -76.581 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: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -996.230831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.230831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.430831 (E_RNA) where: Base-Base interactions energy: -586.172 where: short stacking energy: -263.990 Base-Backbone interact. energy: -0.066 local terms energy: -273.193048 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -73.671 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: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -938.023302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.023302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.023302 (E_RNA) where: Base-Base interactions energy: -543.980 where: short stacking energy: -223.114 Base-Backbone interact. energy: -0.743 local terms energy: -258.300423 where: bonds (distance) C4'-P energy: -55.408 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -59.134 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: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -912.185304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.185304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.585304 (E_RNA) where: Base-Base interactions energy: -529.052 where: short stacking energy: -214.856 Base-Backbone interact. energy: -2.038 local terms energy: -251.494807 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -49.896 tors. eta vs tors. theta energy: -56.182 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: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -854.988006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.988006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.988006 (E_RNA) where: Base-Base interactions energy: -485.371 where: short stacking energy: -210.935 Base-Backbone interact. energy: -1.244 local terms energy: -233.372204 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -55.900 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: 243 Temperature: 1.150000 Total energy: -878.296571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.296571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.096571 (E_RNA) where: Base-Base interactions energy: -515.922 where: short stacking energy: -213.162 Base-Backbone interact. energy: -0.632 local terms energy: -228.542530 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -54.649 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: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -825.823769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.823769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.023769 (E_RNA) where: Base-Base interactions energy: -463.708 where: short stacking energy: -194.030 Base-Backbone interact. energy: -0.230 local terms energy: -225.086137 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -48.399 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: 243 Temperature: 1.250000 Total energy: -761.749747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.749747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.949747 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -183.047 Base-Backbone interact. energy: -1.292 local terms energy: -191.861389 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -44.404 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: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -753.133459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.133459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.933459 (E_RNA) where: Base-Base interactions energy: -408.113 where: short stacking energy: -167.754 Base-Backbone interact. energy: 3.263 local terms energy: -215.084204 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -30.363 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: 243 Temperature: 1.350000 Total energy: -687.448719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.448719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.648719 (E_RNA) where: Base-Base interactions energy: -409.528 where: short stacking energy: -166.602 Base-Backbone interact. energy: 6.295 local terms energy: -165.415749 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: -118.800 (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: 244 Temperature: 0.900000 Total energy: -1018.512112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.512112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.712112 (E_RNA) where: Base-Base interactions energy: -579.981 where: short stacking energy: -270.581 Base-Backbone interact. energy: -0.585 local terms energy: -301.145736 where: bonds (distance) C4'-P energy: -58.347 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -63.785 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -81.611 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: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -986.395020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.395020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.595020 (E_RNA) where: Base-Base interactions energy: -579.333 where: short stacking energy: -260.201 Base-Backbone interact. energy: 0.006 local terms energy: -270.268392 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -70.221 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: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -903.043332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.043332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.443332 (E_RNA) where: Base-Base interactions energy: -511.029 where: short stacking energy: -219.850 Base-Backbone interact. energy: -0.397 local terms energy: -262.017529 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -59.193 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -53.950 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: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -920.920013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.920013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.520013 (E_RNA) where: Base-Base interactions energy: -552.681 where: short stacking energy: -248.861 Base-Backbone interact. energy: -0.615 local terms energy: -236.224860 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -58.744 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -60.179 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: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -869.977122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.977122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.177122 (E_RNA) where: Base-Base interactions energy: -499.939 where: short stacking energy: -225.433 Base-Backbone interact. energy: 1.712 local terms energy: -234.950652 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -51.425 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: 244 Temperature: 1.150000 Total energy: -865.772763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.772763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.772763 (E_RNA) where: Base-Base interactions energy: -508.539 where: short stacking energy: -227.009 Base-Backbone interact. energy: 0.704 local terms energy: -231.937470 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -57.956 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: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -800.245795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.245795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.445795 (E_RNA) where: Base-Base interactions energy: -444.029 where: short stacking energy: -176.114 Base-Backbone interact. energy: -0.539 local terms energy: -218.878717 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -38.465 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: 244 Temperature: 1.250000 Total energy: -814.733464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.733464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.733464 (E_RNA) where: Base-Base interactions energy: -444.462 where: short stacking energy: -193.161 Base-Backbone interact. energy: -0.329 local terms energy: -234.942402 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -55.717 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: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -692.728962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.728962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.928962 (E_RNA) where: Base-Base interactions energy: -382.745 where: short stacking energy: -160.663 Base-Backbone interact. energy: 1.945 local terms energy: -193.128597 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -717.234122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.234122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.234122 (E_RNA) where: Base-Base interactions energy: -409.822 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.633 local terms energy: -180.779043 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -35.164 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: 245 Temperature: 0.900000 Total energy: -1009.877313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.877313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.077313 (E_RNA) where: Base-Base interactions energy: -604.545 where: short stacking energy: -280.604 Base-Backbone interact. energy: 1.403 local terms energy: -269.934973 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -74.215 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: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -976.104938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.104938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.904938 (E_RNA) where: Base-Base interactions energy: -559.271 where: short stacking energy: -258.262 Base-Backbone interact. energy: -1.078 local terms energy: -282.555614 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -62.540 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -69.415 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: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -936.407106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.407106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.407106 (E_RNA) where: Base-Base interactions energy: -556.402 where: short stacking energy: -241.651 Base-Backbone interact. energy: -1.466 local terms energy: -243.539260 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -53.454 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -65.991 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: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -926.364955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.364955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.964955 (E_RNA) where: Base-Base interactions energy: -556.144 where: short stacking energy: -241.845 Base-Backbone interact. energy: -1.492 local terms energy: -237.329308 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -55.031 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: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -849.669791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.669791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.869791 (E_RNA) where: Base-Base interactions energy: -480.710 where: short stacking energy: -214.629 Base-Backbone interact. energy: -1.532 local terms energy: -230.627418 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -54.210 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: 245 Temperature: 1.150000 Total energy: -828.386112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.386112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.586112 (E_RNA) where: Base-Base interactions energy: -446.272 where: short stacking energy: -193.007 Base-Backbone interact. energy: -1.029 local terms energy: -244.284968 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -55.776 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: 245 Temperature: 1.200000 Total energy: -861.648315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.648315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.048315 (E_RNA) where: Base-Base interactions energy: -489.824 where: short stacking energy: -207.192 Base-Backbone interact. energy: -1.475 local terms energy: -240.749391 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -54.383 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -54.485 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: 245 Temperature: 1.250000 Total energy: -806.019641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.019641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.819641 (E_RNA) where: Base-Base interactions energy: -457.008 where: short stacking energy: -195.810 Base-Backbone interact. energy: 0.137 local terms energy: -215.948648 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -51.552 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: 245 Temperature: 1.300000 Total energy: -696.861129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.861129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.461129 (E_RNA) where: Base-Base interactions energy: -385.946 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.603 local terms energy: -187.912221 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -743.159329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.159329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.759329 (E_RNA) where: Base-Base interactions energy: -414.568 where: short stacking energy: -178.932 Base-Backbone interact. energy: 1.841 local terms energy: -199.031734 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -46.491 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: 246 Temperature: 0.900000 Total energy: -1025.865042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.865042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.065042 (E_RNA) where: Base-Base interactions energy: -602.514 where: short stacking energy: -272.875 Base-Backbone interact. energy: -0.931 local terms energy: -285.619992 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -49.405 tors. eta vs tors. theta energy: -81.274 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: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -982.906486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.906486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.906486 (E_RNA) where: Base-Base interactions energy: -567.452 where: short stacking energy: -262.496 Base-Backbone interact. energy: -0.183 local terms energy: -280.271186 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -57.567 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -74.226 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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -930.010931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.010931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.210931 (E_RNA) where: Base-Base interactions energy: -553.740 where: short stacking energy: -243.090 Base-Backbone interact. energy: -1.820 local terms energy: -246.650704 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -61.097 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: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -900.000677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.000677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.200677 (E_RNA) where: Base-Base interactions energy: -516.575 where: short stacking energy: -220.766 Base-Backbone interact. energy: -1.369 local terms energy: -245.256427 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -57.809 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: 246 Temperature: 1.100000 Total energy: -870.274163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.274163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.274163 (E_RNA) where: Base-Base interactions energy: -488.857 where: short stacking energy: -225.042 Base-Backbone interact. energy: -2.326 local terms energy: -244.091318 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -60.546 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: 246 Temperature: 1.150000 Total energy: -870.637713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.637713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.437713 (E_RNA) where: Base-Base interactions energy: -495.108 where: short stacking energy: -221.391 Base-Backbone interact. energy: -0.261 local terms energy: -242.068935 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -53.690 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -60.382 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: 246 Temperature: 1.200000 Total energy: -837.782991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.782991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.782991 (E_RNA) where: Base-Base interactions energy: -491.183 where: short stacking energy: -207.720 Base-Backbone interact. energy: 2.577 local terms energy: -214.176289 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -51.706 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: 246 Temperature: 1.250000 Total energy: -834.905399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.905399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.105399 (E_RNA) where: Base-Base interactions energy: -484.225 where: short stacking energy: -213.225 Base-Backbone interact. energy: -0.578 local terms energy: -213.301724 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -54.539 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: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -787.969578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.969578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.769578 (E_RNA) where: Base-Base interactions energy: -448.033 where: short stacking energy: -200.872 Base-Backbone interact. energy: -1.030 local terms energy: -205.706374 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -53.118 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: 246 Temperature: 1.350000 Total energy: -689.921997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.921997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.721997 (E_RNA) where: Base-Base interactions energy: -368.971 where: short stacking energy: -147.846 Base-Backbone interact. energy: -2.352 local terms energy: -194.399483 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -24.538 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: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1026.317225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.317225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.517225 (E_RNA) where: Base-Base interactions energy: -607.397 where: short stacking energy: -268.238 Base-Backbone interact. energy: -1.147 local terms energy: -280.972849 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -60.710 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -80.574 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: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -996.697230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.697230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.697230 (E_RNA) where: Base-Base interactions energy: -588.663 where: short stacking energy: -267.978 Base-Backbone interact. energy: -0.030 local terms energy: -273.003833 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -53.781 flat angles C4'-P-C4' energy: -65.567 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -73.274 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -934.936832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.936832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.936832 (E_RNA) where: Base-Base interactions energy: -558.896 where: short stacking energy: -236.788 Base-Backbone interact. energy: -1.597 local terms energy: -248.443896 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -53.586 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: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -904.701669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.701669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.701669 (E_RNA) where: Base-Base interactions energy: -527.600 where: short stacking energy: -218.705 Base-Backbone interact. energy: -0.216 local terms energy: -241.885915 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -56.783 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: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -867.450723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.450723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.650723 (E_RNA) where: Base-Base interactions energy: -496.551 where: short stacking energy: -219.236 Base-Backbone interact. energy: -1.572 local terms energy: -232.527786 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -53.336 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: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -864.742697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.742697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.942697 (E_RNA) where: Base-Base interactions energy: -500.352 where: short stacking energy: -220.187 Base-Backbone interact. energy: 1.386 local terms energy: -228.976816 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -51.770 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: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -846.869322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.869322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.069322 (E_RNA) where: Base-Base interactions energy: -503.082 where: short stacking energy: -216.199 Base-Backbone interact. energy: -0.692 local terms energy: -215.295621 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -49.393 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: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -817.673679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.673679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.473679 (E_RNA) where: Base-Base interactions energy: -486.669 where: short stacking energy: -215.689 Base-Backbone interact. energy: -1.263 local terms energy: -196.541949 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -49.843 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: 247 Temperature: 1.300000 Total energy: -796.816186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.816186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.816186 (E_RNA) where: Base-Base interactions energy: -456.542 where: short stacking energy: -191.222 Base-Backbone interact. energy: -1.523 local terms energy: -203.751247 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -47.001 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: 247 Temperature: 1.350000 Total energy: -690.101065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.101065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.301065 (E_RNA) where: Base-Base interactions energy: -383.372 where: short stacking energy: -171.598 Base-Backbone interact. energy: 3.529 local terms energy: -191.457503 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1025.201838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.201838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.201838 (E_RNA) where: Base-Base interactions energy: -604.757 where: short stacking energy: -269.461 Base-Backbone interact. energy: -0.347 local terms energy: -285.098182 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -65.304 flat angles P-C4'-P energy: -43.206 tors. eta vs tors. theta energy: -72.129 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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -990.892197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.892197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.892197 (E_RNA) where: Base-Base interactions energy: -589.106 where: short stacking energy: -264.587 Base-Backbone interact. energy: 1.175 local terms energy: -267.960542 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -73.905 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: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -920.725324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.725324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.725324 (E_RNA) where: Base-Base interactions energy: -550.236 where: short stacking energy: -240.037 Base-Backbone interact. energy: -0.869 local terms energy: -234.620781 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -58.518 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: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -902.937465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.937465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.937465 (E_RNA) where: Base-Base interactions energy: -544.147 where: short stacking energy: -230.048 Base-Backbone interact. energy: 0.858 local terms energy: -233.648574 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -49.172 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: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -870.615506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.615506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.815506 (E_RNA) where: Base-Base interactions energy: -483.831 where: short stacking energy: -220.889 Base-Backbone interact. energy: 0.188 local terms energy: -250.172437 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -60.411 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: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -833.043476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.043476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.043476 (E_RNA) where: Base-Base interactions energy: -486.158 where: short stacking energy: -211.951 Base-Backbone interact. energy: -0.955 local terms energy: -210.930443 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -50.941 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: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -855.694141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.694141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.894141 (E_RNA) where: Base-Base interactions energy: -479.933 where: short stacking energy: -209.135 Base-Backbone interact. energy: -1.799 local terms energy: -246.162606 where: bonds (distance) C4'-P energy: -55.228 bonds (distance) P-C4' energy: -61.360 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -50.615 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: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -809.266823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.266823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.066823 (E_RNA) where: Base-Base interactions energy: -446.416 where: short stacking energy: -195.890 Base-Backbone interact. energy: -0.687 local terms energy: -228.963245 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -47.807 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: 248 Temperature: 1.300000 Total energy: -789.556025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.556025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.756025 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -178.239 Base-Backbone interact. energy: -0.918 local terms energy: -216.936650 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -45.110 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: 248 Temperature: 1.350000 Total energy: -683.593632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.593632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.193632 (E_RNA) where: Base-Base interactions energy: -391.736 where: short stacking energy: -150.550 Base-Backbone interact. energy: -1.593 local terms energy: -167.865395 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1034.902945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.902945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.902945 (E_RNA) where: Base-Base interactions energy: -619.584 where: short stacking energy: -281.561 Base-Backbone interact. energy: 0.015 local terms energy: -280.333304 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -58.727 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -76.748 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: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -988.573965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.573965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.773965 (E_RNA) where: Base-Base interactions energy: -576.706 where: short stacking energy: -260.836 Base-Backbone interact. energy: -1.624 local terms energy: -273.444208 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -40.978 tors. eta vs tors. theta energy: -69.427 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: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -927.330943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.330943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.130943 (E_RNA) where: Base-Base interactions energy: -532.162 where: short stacking energy: -229.182 Base-Backbone interact. energy: -1.457 local terms energy: -260.511887 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -58.315 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -57.553 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: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -932.952215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.952215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.152215 (E_RNA) where: Base-Base interactions energy: -552.594 where: short stacking energy: -255.495 Base-Backbone interact. energy: -0.504 local terms energy: -252.054317 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -70.584 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: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -875.359443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.359443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.359443 (E_RNA) where: Base-Base interactions energy: -500.957 where: short stacking energy: -214.733 Base-Backbone interact. energy: -2.365 local terms energy: -237.037459 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -62.948 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -55.940 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: 249 Temperature: 1.150000 Total energy: -869.221259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.221259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.021259 (E_RNA) where: Base-Base interactions energy: -496.773 where: short stacking energy: -206.332 Base-Backbone interact. energy: -0.870 local terms energy: -238.379062 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -55.005 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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -825.995160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.995160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.995160 (E_RNA) where: Base-Base interactions energy: -461.698 where: short stacking energy: -185.988 Base-Backbone interact. energy: -3.673 local terms energy: -225.624060 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -47.849 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: 249 Temperature: 1.250000 Total energy: -793.533142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.533142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.933142 (E_RNA) where: Base-Base interactions energy: -465.336 where: short stacking energy: -200.185 Base-Backbone interact. energy: 4.503 local terms energy: -203.099493 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -42.820 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: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -790.714100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.714100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.114100 (E_RNA) where: Base-Base interactions energy: -449.274 where: short stacking energy: -189.487 Base-Backbone interact. energy: -0.823 local terms energy: -211.016640 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -45.977 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: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -728.526945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.526945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.926945 (E_RNA) where: Base-Base interactions energy: -405.421 where: short stacking energy: -156.788 Base-Backbone interact. energy: 2.415 local terms energy: -195.920815 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -30.822 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: 250 Temperature: 0.900000 Total energy: -1028.817372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.817372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.817372 (E_RNA) where: Base-Base interactions energy: -614.823 where: short stacking energy: -269.379 Base-Backbone interact. energy: -0.286 local terms energy: -278.707713 where: bonds (distance) C4'-P energy: -60.100 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -42.991 tors. eta vs tors. theta energy: -70.410 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: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -997.301172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.301172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.101172 (E_RNA) where: Base-Base interactions energy: -588.652 where: short stacking energy: -271.890 Base-Backbone interact. energy: -0.254 local terms energy: -275.195068 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -59.576 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -83.781 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: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -906.735935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.735935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.935935 (E_RNA) where: Base-Base interactions energy: -518.787 where: short stacking energy: -210.409 Base-Backbone interact. energy: -0.301 local terms energy: -250.847922 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -55.477 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: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -910.772498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.772498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.972498 (E_RNA) where: Base-Base interactions energy: -536.243 where: short stacking energy: -232.259 Base-Backbone interact. energy: 1.912 local terms energy: -248.641657 where: bonds (distance) C4'-P energy: -51.732 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -61.640 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: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -852.214250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.214250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.214250 (E_RNA) where: Base-Base interactions energy: -485.679 where: short stacking energy: -191.599 Base-Backbone interact. energy: -0.328 local terms energy: -231.206956 where: bonds (distance) C4'-P energy: -51.292 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -44.380 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: 250 Temperature: 1.150000 Total energy: -849.438054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.438054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.038054 (E_RNA) where: Base-Base interactions energy: -495.852 where: short stacking energy: -202.258 Base-Backbone interact. energy: -0.920 local terms energy: -221.265822 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -55.608 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: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -837.129598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.129598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.129598 (E_RNA) where: Base-Base interactions energy: -465.098 where: short stacking energy: -206.798 Base-Backbone interact. energy: -0.749 local terms energy: -236.283159 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -55.139 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: 250 Temperature: 1.250000 Total energy: -802.409435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.409435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.009435 (E_RNA) where: Base-Base interactions energy: -451.523 where: short stacking energy: -188.008 Base-Backbone interact. energy: 1.336 local terms energy: -220.822353 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -45.862 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: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -768.120692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.120692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.520692 (E_RNA) where: Base-Base interactions energy: -438.385 where: short stacking energy: -181.943 Base-Backbone interact. energy: 1.067 local terms energy: -201.203085 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -38.850 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: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -714.562355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.562355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.962355 (E_RNA) where: Base-Base interactions energy: -399.923 where: short stacking energy: -153.469 Base-Backbone interact. energy: 0.078 local terms energy: -185.117817 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -28.089 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: 251 Temperature: 0.900000 Total energy: -1027.846569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.846569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.846569 (E_RNA) where: Base-Base interactions energy: -608.946 where: short stacking energy: -273.334 Base-Backbone interact. energy: 2.295 local terms energy: -286.195965 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -58.722 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -48.812 tors. eta vs tors. theta energy: -69.658 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: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -988.528053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.528053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.728053 (E_RNA) where: Base-Base interactions energy: -571.155 where: short stacking energy: -263.331 Base-Backbone interact. energy: -0.337 local terms energy: -280.236124 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -72.979 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: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -913.736202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.736202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.736202 (E_RNA) where: Base-Base interactions energy: -528.302 where: short stacking energy: -229.372 Base-Backbone interact. energy: -0.524 local terms energy: -249.910560 where: bonds (distance) C4'-P energy: -53.554 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -60.513 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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -917.994560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.994560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.394560 (E_RNA) where: Base-Base interactions energy: -537.698 where: short stacking energy: -231.193 Base-Backbone interact. energy: 3.503 local terms energy: -254.199893 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -62.287 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: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -854.955553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.955553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.155553 (E_RNA) where: Base-Base interactions energy: -489.023 where: short stacking energy: -212.482 Base-Backbone interact. energy: -0.584 local terms energy: -228.548859 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -49.866 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: 251 Temperature: 1.150000 Total energy: -848.223232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.223232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.223232 (E_RNA) where: Base-Base interactions energy: -479.263 where: short stacking energy: -210.196 Base-Backbone interact. energy: -2.413 local terms energy: -231.547816 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -61.150 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: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -821.552649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.552649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.752649 (E_RNA) where: Base-Base interactions energy: -459.293 where: short stacking energy: -199.192 Base-Backbone interact. energy: 0.888 local terms energy: -226.347821 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -52.951 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: 251 Temperature: 1.250000 Total energy: -798.575637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.575637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.975637 (E_RNA) where: Base-Base interactions energy: -460.659 where: short stacking energy: -187.390 Base-Backbone interact. energy: -0.776 local terms energy: -207.540273 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -37.246 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: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -788.536945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.536945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.336945 (E_RNA) where: Base-Base interactions energy: -480.561 where: short stacking energy: -203.461 Base-Backbone interact. energy: -0.234 local terms energy: -174.541397 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -47.951 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: 251 Temperature: 1.350000 Total energy: -699.432976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.432976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.232976 (E_RNA) where: Base-Base interactions energy: -407.458 where: short stacking energy: -151.481 Base-Backbone interact. energy: 0.703 local terms energy: -168.477444 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -29.512 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: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1031.182170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.182170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.982170 (E_RNA) where: Base-Base interactions energy: -624.864 where: short stacking energy: -285.343 Base-Backbone interact. energy: 2.364 local terms energy: -275.482918 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -54.460 flat angles C4'-P-C4' energy: -62.442 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -77.926 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: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -997.623877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.623877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.823877 (E_RNA) where: Base-Base interactions energy: -600.079 where: short stacking energy: -266.607 Base-Backbone interact. energy: -0.476 local terms energy: -260.267949 where: bonds (distance) C4'-P energy: -52.690 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -72.745 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: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -924.928957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.928957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.128957 (E_RNA) where: Base-Base interactions energy: -524.231 where: short stacking energy: -219.102 Base-Backbone interact. energy: -1.346 local terms energy: -262.551445 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -59.268 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -61.703 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: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -930.447584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.447584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.847584 (E_RNA) where: Base-Base interactions energy: -553.571 where: short stacking energy: -240.344 Base-Backbone interact. energy: -1.181 local terms energy: -246.095782 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -53.548 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: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -880.529756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.529756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.529756 (E_RNA) where: Base-Base interactions energy: -504.359 where: short stacking energy: -210.469 Base-Backbone interact. energy: -2.212 local terms energy: -238.958236 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -45.873 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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -843.471052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.471052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.671052 (E_RNA) where: Base-Base interactions energy: -480.167 where: short stacking energy: -211.540 Base-Backbone interact. energy: 0.380 local terms energy: -226.884804 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -49.771 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: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -826.065321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.065321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.665321 (E_RNA) where: Base-Base interactions energy: -463.321 where: short stacking energy: -207.534 Base-Backbone interact. energy: 0.317 local terms energy: -231.661621 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -54.526 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -53.446 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: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -803.555830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.555830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.755830 (E_RNA) where: Base-Base interactions energy: -487.713 where: short stacking energy: -200.483 Base-Backbone interact. energy: -0.623 local terms energy: -187.419858 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -42.127 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: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -781.018254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.018254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.018254 (E_RNA) where: Base-Base interactions energy: -449.958 where: short stacking energy: -194.603 Base-Backbone interact. energy: -0.711 local terms energy: -195.349029 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -39.459 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: 252 Temperature: 1.350000 Total energy: -716.821482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.821482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.421482 (E_RNA) where: Base-Base interactions energy: -405.562 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.673 local terms energy: -179.186702 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -40.631 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: 253 Temperature: 0.900000 Total energy: -1044.078598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.078598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.078598 (E_RNA) where: Base-Base interactions energy: -639.704 where: short stacking energy: -280.301 Base-Backbone interact. energy: -0.857 local terms energy: -268.517593 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -41.813 tors. eta vs tors. theta energy: -73.110 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: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -984.619687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.619687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.619687 (E_RNA) where: Base-Base interactions energy: -569.656 where: short stacking energy: -239.584 Base-Backbone interact. energy: -0.497 local terms energy: -279.466303 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -62.108 flat angles P-C4'-P energy: -46.842 tors. eta vs tors. theta energy: -70.073 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: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -931.459140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.459140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.459140 (E_RNA) where: Base-Base interactions energy: -552.309 where: short stacking energy: -228.730 Base-Backbone interact. energy: -1.550 local terms energy: -242.600130 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -48.449 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: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -914.840640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.840640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.440640 (E_RNA) where: Base-Base interactions energy: -533.292 where: short stacking energy: -234.187 Base-Backbone interact. energy: 0.257 local terms energy: -250.404958 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -56.998 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: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -893.267102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.267102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.467102 (E_RNA) where: Base-Base interactions energy: -514.285 where: short stacking energy: -213.158 Base-Backbone interact. energy: -1.103 local terms energy: -241.079332 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -50.110 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: 253 Temperature: 1.150000 Total energy: -836.544346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.544346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.344346 (E_RNA) where: Base-Base interactions energy: -472.546 where: short stacking energy: -203.165 Base-Backbone interact. energy: -0.879 local terms energy: -229.919305 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -47.667 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: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -823.444280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.444280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.444280 (E_RNA) where: Base-Base interactions energy: -468.110 where: short stacking energy: -199.326 Base-Backbone interact. energy: -0.767 local terms energy: -219.566467 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -52.314 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: 253 Temperature: 1.250000 Total energy: -818.925691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.925691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.925691 (E_RNA) where: Base-Base interactions energy: -467.462 where: short stacking energy: -183.377 Base-Backbone interact. energy: 0.183 local terms energy: -225.646346 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -43.457 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: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -784.805935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.805935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.805935 (E_RNA) where: Base-Base interactions energy: -442.717 where: short stacking energy: -183.908 Base-Backbone interact. energy: -0.012 local terms energy: -207.077262 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -36.159 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: 253 Temperature: 1.350000 Total energy: -707.648890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.648890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.448890 (E_RNA) where: Base-Base interactions energy: -390.223 where: short stacking energy: -156.610 Base-Backbone interact. energy: -1.636 local terms energy: -191.590625 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -25.830 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: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1036.642334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.642334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.842334 (E_RNA) where: Base-Base interactions energy: -625.930 where: short stacking energy: -270.911 Base-Backbone interact. energy: -1.532 local terms energy: -272.380215 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -57.824 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -72.850 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: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1002.159115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.159115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.359115 (E_RNA) where: Base-Base interactions energy: -589.575 where: short stacking energy: -274.198 Base-Backbone interact. energy: -0.597 local terms energy: -275.187478 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -65.563 flat angles P-C4'-P energy: -42.898 tors. eta vs tors. theta energy: -76.715 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: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -914.601822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.601822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.801822 (E_RNA) where: Base-Base interactions energy: -551.170 where: short stacking energy: -224.642 Base-Backbone interact. energy: -0.788 local terms energy: -234.844504 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -45.406 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: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -891.401718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.401718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.801718 (E_RNA) where: Base-Base interactions energy: -513.824 where: short stacking energy: -213.135 Base-Backbone interact. energy: -0.153 local terms energy: -247.824803 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -42.297 tors. eta vs tors. theta energy: -50.695 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: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -883.663820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.663820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.463820 (E_RNA) where: Base-Base interactions energy: -515.761 where: short stacking energy: -226.975 Base-Backbone interact. energy: -1.292 local terms energy: -233.410888 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -58.693 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: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -858.429477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.429477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.229477 (E_RNA) where: Base-Base interactions energy: -497.686 where: short stacking energy: -220.262 Base-Backbone interact. energy: -1.487 local terms energy: -226.056286 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -55.175 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -56.712 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: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -833.796269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.796269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.596270 (E_RNA) where: Base-Base interactions energy: -487.869 where: short stacking energy: -202.730 Base-Backbone interact. energy: 0.339 local terms energy: -222.066169 where: bonds (distance) C4'-P energy: -54.448 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -44.758 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: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -840.213839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.213839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.813839 (E_RNA) where: Base-Base interactions energy: -491.970 where: short stacking energy: -210.804 Base-Backbone interact. energy: -1.133 local terms energy: -215.711214 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -58.299 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: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -787.224942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.224942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.824942 (E_RNA) where: Base-Base interactions energy: -442.877 where: short stacking energy: -180.256 Base-Backbone interact. energy: -0.645 local terms energy: -212.303526 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -43.676 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: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -712.285789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.285789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.285789 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -152.918 Base-Backbone interact. energy: -0.854 local terms energy: -185.388407 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -35.848 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: 255 Temperature: 0.900000 Total energy: -1042.834727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.834727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.834727 (E_RNA) where: Base-Base interactions energy: -639.753 where: short stacking energy: -267.887 Base-Backbone interact. energy: 4.884 local terms energy: -272.966178 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -74.524 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: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -987.268971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.268971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.468971 (E_RNA) where: Base-Base interactions energy: -555.970 where: short stacking energy: -240.911 Base-Backbone interact. energy: 0.482 local terms energy: -294.980833 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -56.486 flat angles C4'-P-C4' energy: -59.987 flat angles P-C4'-P energy: -46.762 tors. eta vs tors. theta energy: -73.780 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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -948.984718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.984718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.384718 (E_RNA) where: Base-Base interactions energy: -565.672 where: short stacking energy: -258.696 Base-Backbone interact. energy: -0.892 local terms energy: -252.821092 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -63.169 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: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -913.332436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.332436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.532436 (E_RNA) where: Base-Base interactions energy: -525.177 where: short stacking energy: -235.735 Base-Backbone interact. energy: 0.019 local terms energy: -251.374426 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -61.791 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: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -846.821464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.821464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.021464 (E_RNA) where: Base-Base interactions energy: -509.842 where: short stacking energy: -214.201 Base-Backbone interact. energy: 1.649 local terms energy: -210.827816 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -46.009 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: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -844.669296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.669296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.069296 (E_RNA) where: Base-Base interactions energy: -484.110 where: short stacking energy: -211.338 Base-Backbone interact. energy: -0.502 local terms energy: -230.457577 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -45.250 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: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -831.039544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.039544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.839544 (E_RNA) where: Base-Base interactions energy: -465.254 where: short stacking energy: -206.316 Base-Backbone interact. energy: -1.410 local terms energy: -231.175068 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -54.370 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: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -798.002676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.002676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.802676 (E_RNA) where: Base-Base interactions energy: -451.908 where: short stacking energy: -194.709 Base-Backbone interact. energy: -0.430 local terms energy: -212.464375 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -38.624 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: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -813.645565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.645565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.445565 (E_RNA) where: Base-Base interactions energy: -450.336 where: short stacking energy: -196.029 Base-Backbone interact. energy: -0.312 local terms energy: -229.797907 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -51.274 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: 255 Temperature: 1.350000 Total energy: -718.837417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.837417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.237417 (E_RNA) where: Base-Base interactions energy: -411.955 where: short stacking energy: -154.495 Base-Backbone interact. energy: 1.980 local terms energy: -179.262273 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -39.498 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: 256 Temperature: 0.900000 Total energy: -1035.604551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.604551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.804551 (E_RNA) where: Base-Base interactions energy: -621.029 where: short stacking energy: -260.427 Base-Backbone interact. energy: 0.025 local terms energy: -277.799602 where: bonds (distance) C4'-P energy: -58.143 bonds (distance) P-C4' energy: -54.620 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -77.158 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: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -990.614333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.614333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.814333 (E_RNA) where: Base-Base interactions energy: -571.157 where: short stacking energy: -258.097 Base-Backbone interact. energy: -0.343 local terms energy: -282.314021 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -43.890 tors. eta vs tors. theta energy: -78.503 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: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -958.901704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.901704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.901704 (E_RNA) where: Base-Base interactions energy: -568.192 where: short stacking energy: -241.919 Base-Backbone interact. energy: -1.968 local terms energy: -253.742136 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -54.325 flat angles P-C4'-P energy: -46.786 tors. eta vs tors. theta energy: -62.008 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: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -920.279101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.279101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.879101 (E_RNA) where: Base-Base interactions energy: -549.249 where: short stacking energy: -226.613 Base-Backbone interact. energy: 0.387 local terms energy: -240.017619 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -58.130 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -49.587 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: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -868.739593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.739593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.139593 (E_RNA) where: Base-Base interactions energy: -521.816 where: short stacking energy: -216.835 Base-Backbone interact. energy: -1.223 local terms energy: -216.100470 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -49.440 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -838.441420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.441420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.841420 (E_RNA) where: Base-Base interactions energy: -480.334 where: short stacking energy: -194.897 Base-Backbone interact. energy: -0.478 local terms energy: -228.029802 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -40.572 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: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -798.617437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.617437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.817437 (E_RNA) where: Base-Base interactions energy: -444.177 where: short stacking energy: -203.019 Base-Backbone interact. energy: -0.463 local terms energy: -226.177291 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -53.454 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: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -806.326604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.326604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.326604 (E_RNA) where: Base-Base interactions energy: -449.016 where: short stacking energy: -192.995 Base-Backbone interact. energy: -1.094 local terms energy: -221.216675 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -49.737 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: 256 Temperature: 1.300000 Total energy: -785.936755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.936755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.736755 (E_RNA) where: Base-Base interactions energy: -436.826 where: short stacking energy: -179.842 Base-Backbone interact. energy: 0.328 local terms energy: -216.238723 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -54.580 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: 256 Temperature: 1.350000 Total energy: -712.121313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.121313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.321313 (E_RNA) where: Base-Base interactions energy: -390.065 where: short stacking energy: -164.412 Base-Backbone interact. energy: -1.025 local terms energy: -202.230894 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1037.584318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.584318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.584318 (E_RNA) where: Base-Base interactions energy: -623.721 where: short stacking energy: -265.909 Base-Backbone interact. energy: -1.235 local terms energy: -277.628068 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -64.448 flat angles P-C4'-P energy: -46.381 tors. eta vs tors. theta energy: -68.110 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: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1029.920149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.920149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.120149 (E_RNA) where: Base-Base interactions energy: -612.126 where: short stacking energy: -289.854 Base-Backbone interact. energy: 0.258 local terms energy: -281.252442 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -76.386 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: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -937.298316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.298316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.298316 (E_RNA) where: Base-Base interactions energy: -559.122 where: short stacking energy: -250.441 Base-Backbone interact. energy: -0.875 local terms energy: -242.301180 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -65.291 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: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -916.318130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.318130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.918130 (E_RNA) where: Base-Base interactions energy: -550.945 where: short stacking energy: -239.333 Base-Backbone interact. energy: -0.343 local terms energy: -233.630064 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -51.579 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -58.928 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: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -877.332278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.332278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.532278 (E_RNA) where: Base-Base interactions energy: -514.350 where: short stacking energy: -211.189 Base-Backbone interact. energy: -0.480 local terms energy: -234.702752 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -52.699 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: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -860.247299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.247299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.247299 (E_RNA) where: Base-Base interactions energy: -504.978 where: short stacking energy: -211.210 Base-Backbone interact. energy: -0.366 local terms energy: -228.902836 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -47.554 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: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -802.040668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.040668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.240668 (E_RNA) where: Base-Base interactions energy: -466.737 where: short stacking energy: -197.371 Base-Backbone interact. energy: -0.444 local terms energy: -207.058815 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -56.171 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: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -783.739153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.739153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.939153 (E_RNA) where: Base-Base interactions energy: -455.775 where: short stacking energy: -185.902 Base-Backbone interact. energy: -0.434 local terms energy: -190.730423 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -39.004 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: 257 Temperature: 1.300000 Total energy: -768.965111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.965111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.765111 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -166.352 Base-Backbone interact. energy: -1.300 local terms energy: -199.612185 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -27.920 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: 257 Temperature: 1.350000 Total energy: -697.960475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.960475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.960475 (E_RNA) where: Base-Base interactions energy: -394.267 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.653 local terms energy: -186.040897 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1033.329244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.329244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.329244 (E_RNA) where: Base-Base interactions energy: -609.038 where: short stacking energy: -268.776 Base-Backbone interact. energy: -1.037 local terms energy: -288.253850 where: bonds (distance) C4'-P energy: -54.543 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -46.760 tors. eta vs tors. theta energy: -71.009 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: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -987.422611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.422611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.222611 (E_RNA) where: Base-Base interactions energy: -581.483 where: short stacking energy: -267.976 Base-Backbone interact. energy: -0.330 local terms energy: -272.409543 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -58.073 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -74.572 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: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -947.657209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.657209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.257209 (E_RNA) where: Base-Base interactions energy: -554.879 where: short stacking energy: -239.463 Base-Backbone interact. energy: -1.948 local terms energy: -259.430365 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -54.127 flat angles C4'-P-C4' energy: -57.775 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -62.490 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: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -896.390597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.390597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.790597 (E_RNA) where: Base-Base interactions energy: -530.953 where: short stacking energy: -213.813 Base-Backbone interact. energy: -0.039 local terms energy: -235.797790 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -61.179 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: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -884.435496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.435496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.835496 (E_RNA) where: Base-Base interactions energy: -517.848 where: short stacking energy: -233.291 Base-Backbone interact. energy: -0.394 local terms energy: -236.592881 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -51.033 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: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -853.423614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.423614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.623614 (E_RNA) where: Base-Base interactions energy: -503.918 where: short stacking energy: -200.402 Base-Backbone interact. energy: -1.916 local terms energy: -219.790341 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -56.728 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: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -795.678049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.678049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.278049 (E_RNA) where: Base-Base interactions energy: -454.568 where: short stacking energy: -193.779 Base-Backbone interact. energy: -1.263 local terms energy: -208.447073 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -48.791 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: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -822.147797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.147797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.147797 (E_RNA) where: Base-Base interactions energy: -465.302 where: short stacking energy: -195.714 Base-Backbone interact. energy: -0.824 local terms energy: -221.021785 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -50.949 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: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -714.473858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.473858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.273858 (E_RNA) where: Base-Base interactions energy: -413.064 where: short stacking energy: -164.994 Base-Backbone interact. energy: -1.518 local terms energy: -175.691772 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -25.739 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: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -750.989853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.989853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.189853 (E_RNA) where: Base-Base interactions energy: -427.145 where: short stacking energy: -176.930 Base-Backbone interact. energy: -0.387 local terms energy: -204.658721 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: -118.800 (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: 259 Temperature: 0.900000 Total energy: -1042.969575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.969575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.169575 (E_RNA) where: Base-Base interactions energy: -626.340 where: short stacking energy: -259.784 Base-Backbone interact. energy: 0.124 local terms energy: -279.953885 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -43.778 tors. eta vs tors. theta energy: -72.934 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: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -980.856610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.856610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.056610 (E_RNA) where: Base-Base interactions energy: -574.727 where: short stacking energy: -268.818 Base-Backbone interact. energy: -0.691 local terms energy: -268.638210 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -74.649 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: 259 Temperature: 1.000000 Total energy: -986.404086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.404086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.204086 (E_RNA) where: Base-Base interactions energy: -585.161 where: short stacking energy: -267.724 Base-Backbone interact. energy: -0.211 local terms energy: -267.832240 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -60.651 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -78.185 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: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -874.849380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.849380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.849380 (E_RNA) where: Base-Base interactions energy: -506.481 where: short stacking energy: -208.429 Base-Backbone interact. energy: 0.623 local terms energy: -242.991029 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -60.742 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -47.254 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: 259 Temperature: 1.100000 Total energy: -890.503751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.503751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.103751 (E_RNA) where: Base-Base interactions energy: -534.774 where: short stacking energy: -216.695 Base-Backbone interact. energy: -1.306 local terms energy: -223.023750 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -43.739 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: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -856.966974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.966974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.566974 (E_RNA) where: Base-Base interactions energy: -490.351 where: short stacking energy: -212.568 Base-Backbone interact. energy: -0.409 local terms energy: -234.807515 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -53.412 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: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -795.245494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.245494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.045494 (E_RNA) where: Base-Base interactions energy: -456.256 where: short stacking energy: -196.546 Base-Backbone interact. energy: -0.773 local terms energy: -205.016890 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -42.742 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: 259 Temperature: 1.250000 Total energy: -730.045255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.045255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.445255 (E_RNA) where: Base-Base interactions energy: -395.554 where: short stacking energy: -148.786 Base-Backbone interact. energy: 0.805 local terms energy: -205.696543 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -25.515 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: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -762.878388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.878388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.078388 (E_RNA) where: Base-Base interactions energy: -439.551 where: short stacking energy: -184.465 Base-Backbone interact. energy: -0.420 local terms energy: -195.107390 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -37.629 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: 259 Temperature: 1.350000 Total energy: -740.050655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.050655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.850655 (E_RNA) where: Base-Base interactions energy: -407.670 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.259 local terms energy: -198.921553 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -43.335 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: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -991.190363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.190363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.990363 (E_RNA) where: Base-Base interactions energy: -578.292 where: short stacking energy: -268.327 Base-Backbone interact. energy: -1.799 local terms energy: -277.898951 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -58.477 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -78.267 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: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1016.742188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.742188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.342188 (E_RNA) where: Base-Base interactions energy: -619.012 where: short stacking energy: -266.423 Base-Backbone interact. energy: -0.436 local terms energy: -265.894361 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -47.113 tors. eta vs tors. theta energy: -73.278 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: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -962.482771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.482771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.682771 (E_RNA) where: Base-Base interactions energy: -553.336 where: short stacking energy: -241.337 Base-Backbone interact. energy: -1.007 local terms energy: -271.339494 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -73.559 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: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -900.335919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.335919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.735919 (E_RNA) where: Base-Base interactions energy: -532.734 where: short stacking energy: -232.340 Base-Backbone interact. energy: -0.235 local terms energy: -237.767740 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -55.017 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -54.614 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: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -883.017323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.017323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.817323 (E_RNA) where: Base-Base interactions energy: -524.760 where: short stacking energy: -225.066 Base-Backbone interact. energy: -0.690 local terms energy: -233.367730 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -57.651 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: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -860.325523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.325523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.325523 (E_RNA) where: Base-Base interactions energy: -497.070 where: short stacking energy: -199.035 Base-Backbone interact. energy: 0.275 local terms energy: -237.530335 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -44.804 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: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -821.131756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.131756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.131756 (E_RNA) where: Base-Base interactions energy: -459.187 where: short stacking energy: -197.068 Base-Backbone interact. energy: -2.453 local terms energy: -224.491440 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -46.789 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: 260 Temperature: 1.250000 Total energy: -748.297119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.297119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.297119 (E_RNA) where: Base-Base interactions energy: -427.809 where: short stacking energy: -170.261 Base-Backbone interact. energy: -1.252 local terms energy: -193.235977 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -37.332 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: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -781.471271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.471271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.671271 (E_RNA) where: Base-Base interactions energy: -448.795 where: short stacking energy: -186.501 Base-Backbone interact. energy: 1.739 local terms energy: -197.615178 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -51.056 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -47.129 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: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -727.918391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.918391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.718391 (E_RNA) where: Base-Base interactions energy: -409.386 where: short stacking energy: -185.609 Base-Backbone interact. energy: 1.463 local terms energy: -186.795606 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -37.892 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: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1003.891060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.891060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.891060 (E_RNA) where: Base-Base interactions energy: -584.916 where: short stacking energy: -263.126 Base-Backbone interact. energy: -0.924 local terms energy: -283.051742 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -56.967 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -74.990 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: 261 Temperature: 0.950000 Total energy: -983.962331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.962331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.162331 (E_RNA) where: Base-Base interactions energy: -589.012 where: short stacking energy: -247.757 Base-Backbone interact. energy: -2.426 local terms energy: -255.724818 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -63.793 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: 261 Temperature: 1.000000 Total energy: -972.636936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.636936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.636936 (E_RNA) where: Base-Base interactions energy: -573.561 where: short stacking energy: -245.354 Base-Backbone interact. energy: -0.835 local terms energy: -263.240812 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -69.900 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: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -876.658533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.658533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.058533 (E_RNA) where: Base-Base interactions energy: -520.665 where: short stacking energy: -216.451 Base-Backbone interact. energy: -0.728 local terms energy: -225.665445 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -56.283 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -46.047 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: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -863.645387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.645387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.845387 (E_RNA) where: Base-Base interactions energy: -514.612 where: short stacking energy: -220.818 Base-Backbone interact. energy: 0.310 local terms energy: -221.544036 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -53.052 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: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -851.244511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.244511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.444511 (E_RNA) where: Base-Base interactions energy: -508.727 where: short stacking energy: -205.207 Base-Backbone interact. energy: -0.118 local terms energy: -214.599531 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -48.136 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: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -827.043049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.043049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.043049 (E_RNA) where: Base-Base interactions energy: -459.902 where: short stacking energy: -196.351 Base-Backbone interact. energy: -0.791 local terms energy: -231.350804 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -45.688 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: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -802.306015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.306015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.306015 (E_RNA) where: Base-Base interactions energy: -462.628 where: short stacking energy: -192.317 Base-Backbone interact. energy: 0.598 local terms energy: -205.276069 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -44.282 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: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -719.589301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.589301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.789301 (E_RNA) where: Base-Base interactions energy: -415.344 where: short stacking energy: -172.164 Base-Backbone interact. energy: -1.275 local terms energy: -175.170183 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -33.296 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: 261 Temperature: 1.350000 Total energy: -726.090868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.090868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.090868 (E_RNA) where: Base-Base interactions energy: -404.695 where: short stacking energy: -165.225 Base-Backbone interact. energy: -1.169 local terms energy: -185.227482 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -39.236 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: 262 Temperature: 0.900000 Total energy: -1016.304342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.304342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.304342 (E_RNA) where: Base-Base interactions energy: -589.680 where: short stacking energy: -256.955 Base-Backbone interact. energy: -0.819 local terms energy: -290.805438 where: bonds (distance) C4'-P energy: -57.238 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -48.478 tors. eta vs tors. theta energy: -70.478 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: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -953.692923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.692923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.692923 (E_RNA) where: Base-Base interactions energy: -561.029 where: short stacking energy: -251.493 Base-Backbone interact. energy: -0.150 local terms energy: -257.514207 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -71.194 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: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -950.344207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.344207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.544207 (E_RNA) where: Base-Base interactions energy: -547.446 where: short stacking energy: -243.165 Base-Backbone interact. energy: 0.103 local terms energy: -266.201933 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -46.340 tors. eta vs tors. theta energy: -66.942 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: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -890.383724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.383724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.783724 (E_RNA) where: Base-Base interactions energy: -513.776 where: short stacking energy: -208.093 Base-Backbone interact. energy: -0.393 local terms energy: -246.614254 where: bonds (distance) C4'-P energy: -54.972 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -49.938 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: 262 Temperature: 1.100000 Total energy: -890.526329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.526329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.126329 (E_RNA) where: Base-Base interactions energy: -548.245 where: short stacking energy: -230.811 Base-Backbone interact. energy: 0.618 local terms energy: -211.498838 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -49.694 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: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -855.105374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.105374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.505374 (E_RNA) where: Base-Base interactions energy: -499.341 where: short stacking energy: -205.379 Base-Backbone interact. energy: -1.685 local terms energy: -224.480021 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -50.805 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: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -814.663074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.663074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.863074 (E_RNA) where: Base-Base interactions energy: -469.725 where: short stacking energy: -198.879 Base-Backbone interact. energy: 0.799 local terms energy: -208.937063 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -49.220 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: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -798.004677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.004677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.204677 (E_RNA) where: Base-Base interactions energy: -449.297 where: short stacking energy: -205.098 Base-Backbone interact. energy: -1.760 local terms energy: -210.147736 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -56.329 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: 262 Temperature: 1.300000 Total energy: -739.960100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.960100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.160100 (E_RNA) where: Base-Base interactions energy: -425.432 where: short stacking energy: -173.388 Base-Backbone interact. energy: 0.587 local terms energy: -187.314634 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -27.757 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: 262 Temperature: 1.350000 Total energy: -762.243826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.243826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.243826 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -180.938 Base-Backbone interact. energy: -0.609 local terms energy: -186.601320 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -36.794 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: 263 Temperature: 0.900000 Total energy: -1029.006242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.006242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.206242 (E_RNA) where: Base-Base interactions energy: -607.418 where: short stacking energy: -254.081 Base-Backbone interact. energy: -2.018 local terms energy: -282.769690 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -58.644 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -70.798 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: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -968.269467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.269467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.269467 (E_RNA) where: Base-Base interactions energy: -560.689 where: short stacking energy: -249.930 Base-Backbone interact. energy: -1.433 local terms energy: -271.147732 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -67.580 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: 263 Temperature: 1.000000 Total energy: -946.351238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.351238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.351238 (E_RNA) where: Base-Base interactions energy: -550.331 where: short stacking energy: -244.354 Base-Backbone interact. energy: -0.075 local terms energy: -260.945330 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -60.319 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -66.705 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: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -891.921149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.921149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.321149 (E_RNA) where: Base-Base interactions energy: -523.915 where: short stacking energy: -212.294 Base-Backbone interact. energy: -0.879 local terms energy: -237.526531 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -51.456 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: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -861.743731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.743731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.943731 (E_RNA) where: Base-Base interactions energy: -500.340 where: short stacking energy: -215.636 Base-Backbone interact. energy: 2.177 local terms energy: -235.781297 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -56.980 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: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -822.950920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.950920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.150920 (E_RNA) where: Base-Base interactions energy: -463.362 where: short stacking energy: -193.851 Base-Backbone interact. energy: -0.956 local terms energy: -221.833144 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -59.391 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -46.340 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: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -848.914415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.914415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.714415 (E_RNA) where: Base-Base interactions energy: -516.811 where: short stacking energy: -210.391 Base-Backbone interact. energy: -0.094 local terms energy: -207.809032 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -53.927 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: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -797.663218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.663218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.463218 (E_RNA) where: Base-Base interactions energy: -441.205 where: short stacking energy: -200.286 Base-Backbone interact. energy: -1.154 local terms energy: -222.104307 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -52.145 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: 263 Temperature: 1.300000 Total energy: -744.268935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.268935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.668935 (E_RNA) where: Base-Base interactions energy: -417.903 where: short stacking energy: -176.169 Base-Backbone interact. energy: 4.110 local terms energy: -200.875372 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -30.836 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: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -754.093699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.093699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.493699 (E_RNA) where: Base-Base interactions energy: -430.272 where: short stacking energy: -175.770 Base-Backbone interact. energy: 0.110 local terms energy: -194.331833 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -34.202 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: 264 Temperature: 0.900000 Total energy: -1020.717959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.717959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.917959 (E_RNA) where: Base-Base interactions energy: -619.357 where: short stacking energy: -270.366 Base-Backbone interact. energy: -1.956 local terms energy: -262.605106 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -75.375 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: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -990.801754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.801754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.001754 (E_RNA) where: Base-Base interactions energy: -577.442 where: short stacking energy: -252.252 Base-Backbone interact. energy: -1.900 local terms energy: -274.660085 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -57.421 flat angles P-C4'-P energy: -48.428 tors. eta vs tors. theta energy: -70.506 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: 264 Temperature: 1.000000 Total energy: -956.485988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.485988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.085988 (E_RNA) where: Base-Base interactions energy: -556.729 where: short stacking energy: -254.808 Base-Backbone interact. energy: -0.443 local terms energy: -267.914645 where: bonds (distance) C4'-P energy: -51.529 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -80.584 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: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -888.680477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.680477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.280477 (E_RNA) where: Base-Base interactions energy: -524.023 where: short stacking energy: -210.253 Base-Backbone interact. energy: -3.233 local terms energy: -230.024704 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -53.028 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -44.629 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: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -866.049298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.049298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.049298 (E_RNA) where: Base-Base interactions energy: -520.773 where: short stacking energy: -215.308 Base-Backbone interact. energy: -0.331 local terms energy: -218.944665 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -42.611 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: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -840.870177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.870177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.870177 (E_RNA) where: Base-Base interactions energy: -465.935 where: short stacking energy: -195.775 Base-Backbone interact. energy: -1.531 local terms energy: -238.404686 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -51.567 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: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -814.636355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.636355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.036355 (E_RNA) where: Base-Base interactions energy: -453.736 where: short stacking energy: -198.344 Base-Backbone interact. energy: 0.383 local terms energy: -231.683650 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -51.914 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -52.197 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: 264 Temperature: 1.250000 Total energy: -823.109800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.109800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.109800 (E_RNA) where: Base-Base interactions energy: -485.036 where: short stacking energy: -193.416 Base-Backbone interact. energy: -0.917 local terms energy: -211.155884 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -49.063 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: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -764.703153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.703153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.503153 (E_RNA) where: Base-Base interactions energy: -425.472 where: short stacking energy: -185.336 Base-Backbone interact. energy: -0.245 local terms energy: -205.786405 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -37.499 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: 264 Temperature: 1.350000 Total energy: -738.890528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.890528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.890528 (E_RNA) where: Base-Base interactions energy: -408.286 where: short stacking energy: -172.471 Base-Backbone interact. energy: 1.796 local terms energy: -197.400969 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -39.926 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: 265 Temperature: 0.900000 Total energy: -1045.842939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.842939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.042939 (E_RNA) where: Base-Base interactions energy: -623.278 where: short stacking energy: -262.906 Base-Backbone interact. energy: -1.179 local terms energy: -284.586512 where: bonds (distance) C4'-P energy: -59.576 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -44.329 tors. eta vs tors. theta energy: -71.355 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: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -976.504252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.504252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.304252 (E_RNA) where: Base-Base interactions energy: -567.029 where: short stacking energy: -257.545 Base-Backbone interact. energy: -1.504 local terms energy: -274.772032 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -45.915 tors. eta vs tors. theta energy: -70.109 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: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -964.601926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.601926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.801926 (E_RNA) where: Base-Base interactions energy: -568.909 where: short stacking energy: -254.812 Base-Backbone interact. energy: 0.259 local terms energy: -259.152340 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -65.027 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -75.179 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: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -907.154155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.154155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.754155 (E_RNA) where: Base-Base interactions energy: -536.353 where: short stacking energy: -229.620 Base-Backbone interact. energy: -0.486 local terms energy: -238.915354 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -57.838 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -52.413 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: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -886.435354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.435354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.635354 (E_RNA) where: Base-Base interactions energy: -526.895 where: short stacking energy: -222.671 Base-Backbone interact. energy: -0.336 local terms energy: -231.404301 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -45.198 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: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -841.746951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.746951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.746951 (E_RNA) where: Base-Base interactions energy: -474.504 where: short stacking energy: -211.452 Base-Backbone interact. energy: -0.029 local terms energy: -232.214582 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -48.721 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: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -841.223850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.223850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.023850 (E_RNA) where: Base-Base interactions energy: -479.637 where: short stacking energy: -214.875 Base-Backbone interact. energy: 0.713 local terms energy: -229.100529 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -59.800 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: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -802.991958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.991958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.391958 (E_RNA) where: Base-Base interactions energy: -475.444 where: short stacking energy: -201.192 Base-Backbone interact. energy: 0.419 local terms energy: -198.367085 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -38.739 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: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -728.907841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.907841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.307841 (E_RNA) where: Base-Base interactions energy: -388.517 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.522 local terms energy: -219.268453 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -739.106600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.106600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.706600 (E_RNA) where: Base-Base interactions energy: -408.172 where: short stacking energy: -162.097 Base-Backbone interact. energy: 3.435 local terms energy: -202.969491 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -34.442 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: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -995.247991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.247991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.247991 (E_RNA) where: Base-Base interactions energy: -605.040 where: short stacking energy: -239.885 Base-Backbone interact. energy: -0.904 local terms energy: -254.304152 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -63.350 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: 266 Temperature: 0.950000 Total energy: -997.653302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.653302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.853302 (E_RNA) where: Base-Base interactions energy: -578.667 where: short stacking energy: -256.492 Base-Backbone interact. energy: -0.696 local terms energy: -281.490060 where: bonds (distance) C4'-P energy: -58.822 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -60.498 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -67.674 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: 266 Temperature: 1.000000 Total energy: -963.565329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.565329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.765329 (E_RNA) where: Base-Base interactions energy: -570.831 where: short stacking energy: -257.393 Base-Backbone interact. energy: 0.125 local terms energy: -256.058881 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -74.002 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: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -906.578198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.578198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.178198 (E_RNA) where: Base-Base interactions energy: -522.219 where: short stacking energy: -213.913 Base-Backbone interact. energy: -2.437 local terms energy: -250.521933 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -45.378 tors. eta vs tors. theta energy: -50.363 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: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -876.708942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.708942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.308942 (E_RNA) where: Base-Base interactions energy: -527.078 where: short stacking energy: -217.006 Base-Backbone interact. energy: -0.416 local terms energy: -217.814061 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -49.758 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: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -839.165558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.165558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.965558 (E_RNA) where: Base-Base interactions energy: -470.026 where: short stacking energy: -206.010 Base-Backbone interact. energy: 1.545 local terms energy: -237.483979 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -58.990 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -57.089 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: 10 ===================================== Write number: 266 Temperature: 1.200000 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: -693.611436 (E_RNA) where: Base-Base interactions energy: -477.324 where: short stacking energy: -223.157 Base-Backbone interact. energy: -1.217 local terms energy: -215.070436 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -48.984 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: 266 Temperature: 1.250000 Total energy: -811.481175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.481175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.881175 (E_RNA) where: Base-Base interactions energy: -473.796 where: short stacking energy: -188.509 Base-Backbone interact. energy: 2.814 local terms energy: -210.899450 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -36.767 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: 266 Temperature: 1.300000 Total energy: -769.615354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.615354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.615354 (E_RNA) where: Base-Base interactions energy: -447.061 where: short stacking energy: -181.571 Base-Backbone interact. energy: 3.603 local terms energy: -191.157275 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -36.791 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: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -732.004709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.004709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.804709 (E_RNA) where: Base-Base interactions energy: -403.602 where: short stacking energy: -158.781 Base-Backbone interact. energy: -1.281 local terms energy: -193.921520 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -33.073 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: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -984.293274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.293274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.093274 (E_RNA) where: Base-Base interactions energy: -583.580 where: short stacking energy: -243.943 Base-Backbone interact. energy: -1.070 local terms energy: -266.443078 where: bonds (distance) C4'-P energy: -58.161 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -66.285 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: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1004.529464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.529464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.729464 (E_RNA) where: Base-Base interactions energy: -604.935 where: short stacking energy: -253.007 Base-Backbone interact. energy: -0.447 local terms energy: -262.347162 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -69.453 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: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -982.418355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.418355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.218355 (E_RNA) where: Base-Base interactions energy: -566.215 where: short stacking energy: -259.989 Base-Backbone interact. energy: -0.133 local terms energy: -282.870001 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -58.557 flat angles C4'-P-C4' energy: -60.050 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -76.994 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: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -887.598762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.598762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.998762 (E_RNA) where: Base-Base interactions energy: -515.539 where: short stacking energy: -226.986 Base-Backbone interact. energy: -0.251 local terms energy: -242.208763 where: bonds (distance) C4'-P energy: -60.024 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -54.203 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: 267 Temperature: 1.100000 Total energy: -873.975429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.975429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.375429 (E_RNA) where: Base-Base interactions energy: -511.180 where: short stacking energy: -214.501 Base-Backbone interact. energy: -1.468 local terms energy: -231.726930 where: bonds (distance) C4'-P energy: -53.313 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -46.523 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: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -850.900636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.900636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.100636 (E_RNA) where: Base-Base interactions energy: -480.460 where: short stacking energy: -213.428 Base-Backbone interact. energy: -0.400 local terms energy: -233.240638 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -55.563 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: 267 Temperature: 1.200000 Total energy: -798.770235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.770235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.370235 (E_RNA) where: Base-Base interactions energy: -468.517 where: short stacking energy: -199.703 Base-Backbone interact. energy: 1.582 local terms energy: -200.434789 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -43.455 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: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -793.683791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.683791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.483791 (E_RNA) where: Base-Base interactions energy: -446.027 where: short stacking energy: -189.280 Base-Backbone interact. energy: -1.587 local terms energy: -221.870052 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -61.530 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -50.382 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: 267 Temperature: 1.300000 Total energy: -783.434317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.434317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.834317 (E_RNA) where: Base-Base interactions energy: -457.930 where: short stacking energy: -187.573 Base-Backbone interact. energy: -0.542 local terms energy: -195.362726 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -33.842 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: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -722.632538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.632538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.032538 (E_RNA) where: Base-Base interactions energy: -399.284 where: short stacking energy: -166.135 Base-Backbone interact. energy: 0.097 local terms energy: -193.846028 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -33.789 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: 268 Temperature: 0.900000 Total energy: -1029.378494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.378494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.578494 (E_RNA) where: Base-Base interactions energy: -612.932 where: short stacking energy: -275.364 Base-Backbone interact. energy: -0.260 local terms energy: -279.386652 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -72.414 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: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -959.684715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.684715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.884715 (E_RNA) where: Base-Base interactions energy: -553.766 where: short stacking energy: -245.035 Base-Backbone interact. energy: 0.064 local terms energy: -269.182536 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -44.184 tors. eta vs tors. theta energy: -59.723 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: 268 Temperature: 1.000000 Total energy: -970.174419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.174419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.174419 (E_RNA) where: Base-Base interactions energy: -564.979 where: short stacking energy: -251.549 Base-Backbone interact. energy: -0.067 local terms energy: -270.128667 where: bonds (distance) C4'-P energy: -55.296 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -77.807 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: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -886.811305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.811305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.811305 (E_RNA) where: Base-Base interactions energy: -514.597 where: short stacking energy: -200.674 Base-Backbone interact. energy: -0.155 local terms energy: -246.059231 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -40.393 tors. eta vs tors. theta energy: -47.511 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: 268 Temperature: 1.100000 Total energy: -878.822246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.822246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.222246 (E_RNA) where: Base-Base interactions energy: -518.059 where: short stacking energy: -218.234 Base-Backbone interact. energy: -1.229 local terms energy: -229.934443 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -48.932 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: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -829.380320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.380320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.380320 (E_RNA) where: Base-Base interactions energy: -466.451 where: short stacking energy: -200.153 Base-Backbone interact. energy: -0.239 local terms energy: -227.689778 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -55.867 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -43.778 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: 268 Temperature: 1.200000 Total energy: -776.721816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.721816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.321816 (E_RNA) where: Base-Base interactions energy: -421.307 where: short stacking energy: -171.447 Base-Backbone interact. energy: 1.599 local terms energy: -225.614528 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -41.287 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: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -777.487370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.487370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.487370 (E_RNA) where: Base-Base interactions energy: -437.233 where: short stacking energy: -177.681 Base-Backbone interact. energy: -0.646 local terms energy: -204.608170 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -39.235 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: 268 Temperature: 1.300000 Total energy: -784.302062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.302062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.902062 (E_RNA) where: Base-Base interactions energy: -466.421 where: short stacking energy: -186.641 Base-Backbone interact. energy: 1.412 local terms energy: -187.893009 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -34.904 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: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -740.177116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.177116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.577116 (E_RNA) where: Base-Base interactions energy: -410.798 where: short stacking energy: -175.674 Base-Backbone interact. energy: 0.014 local terms energy: -199.793574 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -42.003 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: 269 Temperature: 0.900000 Total energy: -1012.043706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.043706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.843706 (E_RNA) where: Base-Base interactions energy: -601.472 where: short stacking energy: -259.638 Base-Backbone interact. energy: 2.058 local terms energy: -279.430115 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -62.505 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -68.784 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: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -988.216292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.216292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.016292 (E_RNA) where: Base-Base interactions energy: -575.359 where: short stacking energy: -263.438 Base-Backbone interact. energy: 2.164 local terms energy: -281.821373 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -60.715 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -75.022 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: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -927.897736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.897736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.897736 (E_RNA) where: Base-Base interactions energy: -528.160 where: short stacking energy: -232.417 Base-Backbone interact. energy: -1.240 local terms energy: -263.497207 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -66.179 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: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -888.400675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.400675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.200675 (E_RNA) where: Base-Base interactions energy: -520.611 where: short stacking energy: -231.756 Base-Backbone interact. energy: -1.631 local terms energy: -241.958394 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -55.747 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: 269 Temperature: 1.100000 Total energy: -855.011783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.011783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.211783 (E_RNA) where: Base-Base interactions energy: -493.267 where: short stacking energy: -202.010 Base-Backbone interact. energy: -2.714 local terms energy: -231.230957 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -36.141 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: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -841.951936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.951936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.151936 (E_RNA) where: Base-Base interactions energy: -466.776 where: short stacking energy: -194.776 Base-Backbone interact. energy: -1.193 local terms energy: -237.182995 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -57.211 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: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -816.237372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.237372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.237372 (E_RNA) where: Base-Base interactions energy: -477.825 where: short stacking energy: -211.325 Base-Backbone interact. energy: 0.251 local terms energy: -212.663293 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -48.173 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: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -779.367309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.367309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.367309 (E_RNA) where: Base-Base interactions energy: -447.872 where: short stacking energy: -173.681 Base-Backbone interact. energy: -0.232 local terms energy: -205.263093 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -34.900 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: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -787.217839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.217839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.217839 (E_RNA) where: Base-Base interactions energy: -457.936 where: short stacking energy: -182.009 Base-Backbone interact. energy: 3.579 local terms energy: -206.861041 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -41.692 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: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -734.011230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.011230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.011230 (E_RNA) where: Base-Base interactions energy: -395.453 where: short stacking energy: -158.554 Base-Backbone interact. energy: 0.950 local terms energy: -204.508558 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -40.051 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: 270 Temperature: 0.900000 Total energy: -1013.288391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.288391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.088391 (E_RNA) where: Base-Base interactions energy: -597.921 where: short stacking energy: -257.082 Base-Backbone interact. energy: -0.732 local terms energy: -281.434971 where: bonds (distance) C4'-P energy: -50.389 bonds (distance) P-C4' energy: -56.189 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -74.295 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: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -966.648733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.648733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.648733 (E_RNA) where: Base-Base interactions energy: -560.696 where: short stacking energy: -258.589 Base-Backbone interact. energy: 0.257 local terms energy: -271.209393 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -72.330 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: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -900.570029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.570029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.770029 (E_RNA) where: Base-Base interactions energy: -530.212 where: short stacking energy: -228.003 Base-Backbone interact. energy: 0.186 local terms energy: -242.744261 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -53.271 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: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -902.914157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.914157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.914157 (E_RNA) where: Base-Base interactions energy: -539.089 where: short stacking energy: -236.583 Base-Backbone interact. energy: -0.897 local terms energy: -236.928172 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -53.000 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: 270 Temperature: 1.100000 Total energy: -863.700716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.700716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.100716 (E_RNA) where: Base-Base interactions energy: -507.256 where: short stacking energy: -216.051 Base-Backbone interact. energy: -2.111 local terms energy: -224.734217 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -40.589 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: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -851.419935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.419935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.219935 (E_RNA) where: Base-Base interactions energy: -476.071 where: short stacking energy: -211.579 Base-Backbone interact. energy: 1.749 local terms energy: -243.897889 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -62.989 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: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -842.289198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.289198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.289198 (E_RNA) where: Base-Base interactions energy: -504.664 where: short stacking energy: -208.584 Base-Backbone interact. energy: -0.405 local terms energy: -211.220584 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -47.413 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: 270 Temperature: 1.250000 Total energy: -766.463860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.463860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.463860 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -183.558 Base-Backbone interact. energy: 0.309 local terms energy: -207.150622 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -38.657 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: 270 Temperature: 1.300000 Total energy: -784.991974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.991974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.591974 (E_RNA) where: Base-Base interactions energy: -449.226 where: short stacking energy: -183.018 Base-Backbone interact. energy: -0.148 local terms energy: -204.218527 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -47.567 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: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -749.345011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.345011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.945011 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -162.036 Base-Backbone interact. energy: 6.226 local terms energy: -207.488049 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -33.659 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: 271 Temperature: 0.900000 Total energy: -1024.762636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.762636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.562636 (E_RNA) where: Base-Base interactions energy: -611.126 where: short stacking energy: -260.367 Base-Backbone interact. energy: -0.637 local terms energy: -279.799389 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -56.939 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -71.386 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: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -985.615201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.615201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.615201 (E_RNA) where: Base-Base interactions energy: -574.659 where: short stacking energy: -267.758 Base-Backbone interact. energy: 1.949 local terms energy: -277.905101 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -62.978 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -78.421 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: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -916.599351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.599351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.599351 (E_RNA) where: Base-Base interactions energy: -532.957 where: short stacking energy: -218.726 Base-Backbone interact. energy: 0.127 local terms energy: -257.768679 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -60.015 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -54.870 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: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -926.575007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.575007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.375007 (E_RNA) where: Base-Base interactions energy: -525.323 where: short stacking energy: -235.493 Base-Backbone interact. energy: -2.401 local terms energy: -265.650298 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -56.511 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -67.205 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: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -864.505939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.505939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.705939 (E_RNA) where: Base-Base interactions energy: -525.329 where: short stacking energy: -217.746 Base-Backbone interact. energy: 0.016 local terms energy: -211.392536 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -45.797 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: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -845.191654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.191654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.391654 (E_RNA) where: Base-Base interactions energy: -481.592 where: short stacking energy: -216.487 Base-Backbone interact. energy: -0.952 local terms energy: -225.847353 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -61.427 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: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -822.134418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.134418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.534418 (E_RNA) where: Base-Base interactions energy: -486.429 where: short stacking energy: -190.472 Base-Backbone interact. energy: -1.399 local terms energy: -204.706896 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -42.687 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: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -793.570599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.570599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.570599 (E_RNA) where: Base-Base interactions energy: -445.079 where: short stacking energy: -186.465 Base-Backbone interact. energy: 1.254 local terms energy: -214.744950 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -49.510 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: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -751.672667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.672667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.472667 (E_RNA) where: Base-Base interactions energy: -427.123 where: short stacking energy: -185.304 Base-Backbone interact. energy: -0.040 local terms energy: -191.309802 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -39.103 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: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -691.654284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.654284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.254284 (E_RNA) where: Base-Base interactions energy: -398.069 where: short stacking energy: -170.305 Base-Backbone interact. energy: -2.080 local terms energy: -160.105440 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -29.914 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: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -998.814835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.814835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.614835 (E_RNA) where: Base-Base interactions energy: -586.146 where: short stacking energy: -270.069 Base-Backbone interact. energy: -0.019 local terms energy: -279.450116 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -63.186 flat angles P-C4'-P energy: -44.404 tors. eta vs tors. theta energy: -76.124 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: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1006.722870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.722870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.722870 (E_RNA) where: Base-Base interactions energy: -615.414 where: short stacking energy: -268.824 Base-Backbone interact. energy: -1.365 local terms energy: -254.943523 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -66.802 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: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -956.257323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.257323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.857323 (E_RNA) where: Base-Base interactions energy: -566.774 where: short stacking energy: -245.338 Base-Backbone interact. energy: -2.378 local terms energy: -255.704908 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -61.325 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: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -875.971391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.971391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.171391 (E_RNA) where: Base-Base interactions energy: -515.814 where: short stacking energy: -211.242 Base-Backbone interact. energy: 0.151 local terms energy: -232.508126 where: bonds (distance) C4'-P energy: -56.274 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -42.859 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: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -880.732423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.732423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.932423 (E_RNA) where: Base-Base interactions energy: -497.865 where: short stacking energy: -220.051 Base-Backbone interact. energy: 0.445 local terms energy: -246.512019 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -59.192 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: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -836.158949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.158949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.358949 (E_RNA) where: Base-Base interactions energy: -498.533 where: short stacking energy: -203.755 Base-Backbone interact. energy: -0.919 local terms energy: -208.906834 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -44.697 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: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -790.023027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.023027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.623027 (E_RNA) where: Base-Base interactions energy: -440.781 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.359 local terms energy: -217.482997 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -37.095 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: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -814.933472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.933472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.933472 (E_RNA) where: Base-Base interactions energy: -501.074 where: short stacking energy: -200.172 Base-Backbone interact. energy: -1.850 local terms energy: -186.009169 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -38.341 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: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -770.082034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.082034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.882034 (E_RNA) where: Base-Base interactions energy: -435.934 where: short stacking energy: -170.961 Base-Backbone interact. energy: -2.256 local terms energy: -198.691509 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -37.044 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: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -721.100256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.100256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.700256 (E_RNA) where: Base-Base interactions energy: -404.754 where: short stacking energy: -156.501 Base-Backbone interact. energy: 2.849 local terms energy: -196.794814 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -25.813 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: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1004.591949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.591949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.791949 (E_RNA) where: Base-Base interactions energy: -579.107 where: short stacking energy: -285.831 Base-Backbone interact. energy: -1.163 local terms energy: -287.521323 where: bonds (distance) C4'-P energy: -58.304 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -43.556 tors. eta vs tors. theta energy: -84.183 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: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -984.221989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.221989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.421989 (E_RNA) where: Base-Base interactions energy: -578.852 where: short stacking energy: -248.355 Base-Backbone interact. energy: -0.869 local terms energy: -267.701355 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -72.098 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: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -950.663591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.663591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.463591 (E_RNA) where: Base-Base interactions energy: -560.715 where: short stacking energy: -241.661 Base-Backbone interact. energy: -2.013 local terms energy: -254.735717 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -62.677 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: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -889.054643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.054643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.454643 (E_RNA) where: Base-Base interactions energy: -515.893 where: short stacking energy: -227.262 Base-Backbone interact. energy: -0.477 local terms energy: -243.084824 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -62.458 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -51.615 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: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -873.395828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.395828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.195828 (E_RNA) where: Base-Base interactions energy: -498.020 where: short stacking energy: -228.034 Base-Backbone interact. energy: -0.326 local terms energy: -241.849924 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -59.607 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: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -847.935318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.935318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.935318 (E_RNA) where: Base-Base interactions energy: -507.570 where: short stacking energy: -205.537 Base-Backbone interact. energy: -0.872 local terms energy: -213.493674 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -49.349 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: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -825.591464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.591464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.391464 (E_RNA) where: Base-Base interactions energy: -475.829 where: short stacking energy: -199.572 Base-Backbone interact. energy: 3.349 local terms energy: -219.911428 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -49.813 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: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -804.291406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.291406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.891406 (E_RNA) where: Base-Base interactions energy: -468.742 where: short stacking energy: -186.906 Base-Backbone interact. energy: 0.331 local terms energy: -204.481097 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -41.078 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: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -768.744446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.744446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.744446 (E_RNA) where: Base-Base interactions energy: -460.617 where: short stacking energy: -180.565 Base-Backbone interact. energy: 3.694 local terms energy: -176.821329 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -37.023 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: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -712.305028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.305028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.105028 (E_RNA) where: Base-Base interactions energy: -396.077 where: short stacking energy: -156.320 Base-Backbone interact. energy: -1.747 local terms energy: -181.281085 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -27.897 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: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1009.120428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.120428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.120428 (E_RNA) where: Base-Base interactions energy: -591.831 where: short stacking energy: -278.105 Base-Backbone interact. energy: -0.179 local terms energy: -282.110437 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -62.633 flat angles P-C4'-P energy: -47.967 tors. eta vs tors. theta energy: -74.999 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: 274 Temperature: 0.950000 Total energy: -977.719586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.719586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.919586 (E_RNA) where: Base-Base interactions energy: -556.639 where: short stacking energy: -247.746 Base-Backbone interact. energy: -1.195 local terms energy: -283.085739 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -59.523 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -72.543 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: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -929.763474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.763474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.563474 (E_RNA) where: Base-Base interactions energy: -554.045 where: short stacking energy: -228.242 Base-Backbone interact. energy: -1.943 local terms energy: -240.575793 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -57.577 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: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -883.579488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.579488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.179488 (E_RNA) where: Base-Base interactions energy: -518.147 where: short stacking energy: -222.848 Base-Backbone interact. energy: -0.768 local terms energy: -233.264647 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -47.838 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: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -876.793836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.793836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.593836 (E_RNA) where: Base-Base interactions energy: -488.431 where: short stacking energy: -214.946 Base-Backbone interact. energy: -0.522 local terms energy: -254.640163 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -61.983 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: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -855.243362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.243362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.643362 (E_RNA) where: Base-Base interactions energy: -506.979 where: short stacking energy: -219.284 Base-Backbone interact. energy: -0.297 local terms energy: -218.366718 where: bonds (distance) C4'-P energy: -55.248 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -43.813 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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -830.246326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.246326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.846326 (E_RNA) where: Base-Base interactions energy: -497.252 where: short stacking energy: -198.450 Base-Backbone interact. energy: -0.401 local terms energy: -201.194160 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -39.757 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: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -823.517182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.517182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.917182 (E_RNA) where: Base-Base interactions energy: -482.620 where: short stacking energy: -194.860 Base-Backbone interact. energy: -0.196 local terms energy: -211.101222 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -45.073 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: 274 Temperature: 1.300000 Total energy: -753.773038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.773038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.773038 (E_RNA) where: Base-Base interactions energy: -431.169 where: short stacking energy: -170.611 Base-Backbone interact. energy: 2.493 local terms energy: -190.096793 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -37.739 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: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -711.805565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.805565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.005565 (E_RNA) where: Base-Base interactions energy: -390.133 where: short stacking energy: -169.612 Base-Backbone interact. energy: 4.096 local terms energy: -197.968355 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -30.335 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: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1002.959428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.959428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.159428 (E_RNA) where: Base-Base interactions energy: -589.562 where: short stacking energy: -263.095 Base-Backbone interact. energy: 0.023 local terms energy: -276.619662 where: bonds (distance) C4'-P energy: -54.170 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -61.599 flat angles P-C4'-P energy: -42.297 tors. eta vs tors. theta energy: -68.101 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: 275 Temperature: 0.950000 Total energy: -991.533356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.533356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.733356 (E_RNA) where: Base-Base interactions energy: -592.180 where: short stacking energy: -238.896 Base-Backbone interact. energy: -0.902 local terms energy: -261.650854 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -70.103 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: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -915.150013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.150013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.750013 (E_RNA) where: Base-Base interactions energy: -538.710 where: short stacking energy: -225.805 Base-Backbone interact. energy: -0.026 local terms energy: -245.013181 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -53.091 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: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -879.060343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.060343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.260343 (E_RNA) where: Base-Base interactions energy: -494.353 where: short stacking energy: -229.567 Base-Backbone interact. energy: 0.300 local terms energy: -248.207414 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -62.400 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -61.337 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: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -866.881754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.881754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.281754 (E_RNA) where: Base-Base interactions energy: -518.291 where: short stacking energy: -217.147 Base-Backbone interact. energy: -0.050 local terms energy: -218.941053 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -45.847 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: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -859.104120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.104120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.704120 (E_RNA) where: Base-Base interactions energy: -493.121 where: short stacking energy: -196.398 Base-Backbone interact. energy: 0.140 local terms energy: -234.723204 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -40.674 tors. eta vs tors. theta energy: -44.071 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: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -839.912799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.912799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.912799 (E_RNA) where: Base-Base interactions energy: -494.866 where: short stacking energy: -205.259 Base-Backbone interact. energy: -0.266 local terms energy: -218.781519 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -49.680 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: 275 Temperature: 1.250000 Total energy: -794.534243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.534243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.334243 (E_RNA) where: Base-Base interactions energy: -467.769 where: short stacking energy: -195.401 Base-Backbone interact. energy: -1.514 local terms energy: -192.051192 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -50.536 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: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -799.523229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.523229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.723229 (E_RNA) where: Base-Base interactions energy: -463.068 where: short stacking energy: -184.152 Base-Backbone interact. energy: 0.891 local terms energy: -200.545362 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -40.464 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: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -712.569269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.569269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.569269 (E_RNA) where: Base-Base interactions energy: -414.349 where: short stacking energy: -158.454 Base-Backbone interact. energy: 2.986 local terms energy: -175.205548 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -23.955 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: 276 Temperature: 0.900000 Total energy: -1020.468793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.468793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.668793 (E_RNA) where: Base-Base interactions energy: -620.549 where: short stacking energy: -257.638 Base-Backbone interact. energy: -0.529 local terms energy: -262.590470 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -71.239 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: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -968.683874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.683874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.683874 (E_RNA) where: Base-Base interactions energy: -570.371 where: short stacking energy: -261.815 Base-Backbone interact. energy: -0.269 local terms energy: -263.044151 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -70.559 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: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -901.689637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.689637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.889637 (E_RNA) where: Base-Base interactions energy: -503.095 where: short stacking energy: -220.973 Base-Backbone interact. energy: 1.208 local terms energy: -263.002113 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -57.915 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: 276 Temperature: 1.050000 Total energy: -930.894856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.894856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.894856 (E_RNA) where: Base-Base interactions energy: -556.295 where: short stacking energy: -234.281 Base-Backbone interact. energy: 1.597 local terms energy: -241.197186 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -57.146 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: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -861.591569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.591569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.991569 (E_RNA) where: Base-Base interactions energy: -512.497 where: short stacking energy: -218.746 Base-Backbone interact. energy: -1.675 local terms energy: -217.819785 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -51.247 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: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -851.926485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.926485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.526485 (E_RNA) where: Base-Base interactions energy: -515.597 where: short stacking energy: -216.027 Base-Backbone interact. energy: -0.520 local terms energy: -204.410253 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -40.458 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: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -828.327323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.327323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.727323 (E_RNA) where: Base-Base interactions energy: -484.125 where: short stacking energy: -187.857 Base-Backbone interact. energy: -1.035 local terms energy: -213.566541 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -49.419 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: 276 Temperature: 1.250000 Total energy: -799.370879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.370879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.170879 (E_RNA) where: Base-Base interactions energy: -455.790 where: short stacking energy: -188.348 Base-Backbone interact. energy: -0.340 local terms energy: -210.040571 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -45.576 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: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -767.920764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.920764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.920764 (E_RNA) where: Base-Base interactions energy: -414.372 where: short stacking energy: -168.738 Base-Backbone interact. energy: -1.912 local terms energy: -216.636937 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -39.234 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: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -696.995729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.995729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.195729 (E_RNA) where: Base-Base interactions energy: -385.152 where: short stacking energy: -146.555 Base-Backbone interact. energy: -1.095 local terms energy: -182.948626 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -22.134 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: 277 Temperature: 0.900000 Total energy: -1027.366842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.366842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.166842 (E_RNA) where: Base-Base interactions energy: -613.988 where: short stacking energy: -264.593 Base-Backbone interact. energy: 0.251 local terms energy: -280.429610 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -57.508 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -75.728 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: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -988.825404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.825404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.025404 (E_RNA) where: Base-Base interactions energy: -578.230 where: short stacking energy: -264.062 Base-Backbone interact. energy: 0.206 local terms energy: -274.000693 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -59.961 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -76.763 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: 277 Temperature: 1.000000 Total energy: -929.571288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.571288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.171288 (E_RNA) where: Base-Base interactions energy: -514.862 where: short stacking energy: -243.180 Base-Backbone interact. energy: -0.248 local terms energy: -283.061255 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -64.106 flat angles P-C4'-P energy: -48.994 tors. eta vs tors. theta energy: -69.238 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: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -937.615333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.615333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.815333 (E_RNA) where: Base-Base interactions energy: -557.381 where: short stacking energy: -235.538 Base-Backbone interact. energy: 1.717 local terms energy: -245.151344 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -57.560 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: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -882.955325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.955325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.355325 (E_RNA) where: Base-Base interactions energy: -517.259 where: short stacking energy: -216.787 Base-Backbone interact. energy: 0.753 local terms energy: -236.849644 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -46.273 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: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -905.907172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.907172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.507172 (E_RNA) where: Base-Base interactions energy: -537.577 where: short stacking energy: -210.377 Base-Backbone interact. energy: -1.827 local terms energy: -235.103191 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -53.913 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: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -817.561183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.561183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.561183 (E_RNA) where: Base-Base interactions energy: -477.643 where: short stacking energy: -195.769 Base-Backbone interact. energy: -0.947 local terms energy: -212.971975 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -40.581 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: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -807.289702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.289702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.289702 (E_RNA) where: Base-Base interactions energy: -458.373 where: short stacking energy: -199.305 Base-Backbone interact. energy: 1.377 local terms energy: -215.294060 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -46.991 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: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -761.358836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.358836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.758836 (E_RNA) where: Base-Base interactions energy: -443.652 where: short stacking energy: -181.548 Base-Backbone interact. energy: -3.031 local terms energy: -185.076082 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -35.890 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: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -716.594470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.594470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.194470 (E_RNA) where: Base-Base interactions energy: -406.605 where: short stacking energy: -170.619 Base-Backbone interact. energy: 2.449 local terms energy: -181.038034 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -28.891 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: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1000.951972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.951972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.751972 (E_RNA) where: Base-Base interactions energy: -573.785 where: short stacking energy: -263.139 Base-Backbone interact. energy: -0.300 local terms energy: -293.666693 where: bonds (distance) C4'-P energy: -61.156 bonds (distance) P-C4' energy: -59.969 flat angles C4'-P-C4' energy: -62.770 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -72.392 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: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1015.094482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.094482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.294482 (E_RNA) where: Base-Base interactions energy: -614.622 where: short stacking energy: -248.125 Base-Backbone interact. energy: -0.975 local terms energy: -262.698050 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -62.613 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -71.559 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: 278 Temperature: 1.000000 Total energy: -940.887493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.887493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.087493 (E_RNA) where: Base-Base interactions energy: -528.703 where: short stacking energy: -246.376 Base-Backbone interact. energy: -0.128 local terms energy: -275.256239 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -71.558 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: 278 Temperature: 1.050000 Total energy: -897.107421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.107421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.107421 (E_RNA) where: Base-Base interactions energy: -525.922 where: short stacking energy: -217.920 Base-Backbone interact. energy: -0.988 local terms energy: -235.198045 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -49.943 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: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -871.364418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.364418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.164418 (E_RNA) where: Base-Base interactions energy: -517.562 where: short stacking energy: -217.137 Base-Backbone interact. energy: -0.924 local terms energy: -228.677662 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -39.919 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: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -842.032407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.032407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.432407 (E_RNA) where: Base-Base interactions energy: -487.243 where: short stacking energy: -195.766 Base-Backbone interact. energy: 1.312 local terms energy: -226.501115 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -44.471 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: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -800.570216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.570216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.370216 (E_RNA) where: Base-Base interactions energy: -445.674 where: short stacking energy: -191.619 Base-Backbone interact. energy: -0.946 local terms energy: -220.750725 where: bonds (distance) C4'-P energy: -52.282 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -48.366 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: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -774.477625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.477625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.877625 (E_RNA) where: Base-Base interactions energy: -453.695 where: short stacking energy: -182.484 Base-Backbone interact. energy: -2.244 local terms energy: -188.939040 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -35.848 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: 278 Temperature: 1.300000 Total energy: -769.175204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.175204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.375204 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.070 local terms energy: -215.687581 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -37.454 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: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -707.918112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.918112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.118112 (E_RNA) where: Base-Base interactions energy: -402.751 where: short stacking energy: -157.256 Base-Backbone interact. energy: 1.834 local terms energy: -179.200252 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -27.299 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: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1011.738691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.738691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.538691 (E_RNA) where: Base-Base interactions energy: -606.973 where: short stacking energy: -291.480 Base-Backbone interact. energy: -0.471 local terms energy: -271.094207 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -80.703 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: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1017.082094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.082094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.082094 (E_RNA) where: Base-Base interactions energy: -602.040 where: short stacking energy: -259.358 Base-Backbone interact. energy: -0.791 local terms energy: -279.251026 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -62.671 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -73.317 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: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -943.719231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.719231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.919231 (E_RNA) where: Base-Base interactions energy: -540.973 where: short stacking energy: -248.978 Base-Backbone interact. energy: -1.827 local terms energy: -264.118901 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -67.578 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: 279 Temperature: 1.050000 Total energy: -926.247929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.247929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.447929 (E_RNA) where: Base-Base interactions energy: -531.103 where: short stacking energy: -214.353 Base-Backbone interact. energy: -2.252 local terms energy: -256.093882 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -59.408 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -54.853 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: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -865.143180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.143180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.343180 (E_RNA) where: Base-Base interactions energy: -506.943 where: short stacking energy: -211.149 Base-Backbone interact. energy: -0.941 local terms energy: -229.459679 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -47.730 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: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -840.763006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.763006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.363006 (E_RNA) where: Base-Base interactions energy: -489.508 where: short stacking energy: -199.240 Base-Backbone interact. energy: -0.585 local terms energy: -219.269477 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -48.437 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: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -797.631562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.631562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.231562 (E_RNA) where: Base-Base interactions energy: -445.336 where: short stacking energy: -190.399 Base-Backbone interact. energy: -0.082 local terms energy: -220.813537 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -43.286 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: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -790.745447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.745447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.145447 (E_RNA) where: Base-Base interactions energy: -456.567 where: short stacking energy: -191.418 Base-Backbone interact. energy: -1.053 local terms energy: -203.525421 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -34.977 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: 279 Temperature: 1.300000 Total energy: -748.000477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.000477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.000477 (E_RNA) where: Base-Base interactions energy: -394.057 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.780 local terms energy: -218.163109 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -41.602 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: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -686.856071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.856071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.456071 (E_RNA) where: Base-Base interactions energy: -391.550 where: short stacking energy: -169.960 Base-Backbone interact. energy: 0.633 local terms energy: -173.539159 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: -122.400 (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: 280 Temperature: 0.900000 Total energy: -1003.099556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.099556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.099556 (E_RNA) where: Base-Base interactions energy: -589.626 where: short stacking energy: -278.870 Base-Backbone interact. energy: 1.870 local terms energy: -280.343353 where: bonds (distance) C4'-P energy: -57.137 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -62.271 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -75.664 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: 280 Temperature: 0.950000 Total energy: -999.603500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.603500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.603500 (E_RNA) where: Base-Base interactions energy: -607.581 where: short stacking energy: -257.841 Base-Backbone interact. energy: -0.736 local terms energy: -256.286437 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -55.802 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -71.151 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: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -932.361859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.361859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.561859 (E_RNA) where: Base-Base interactions energy: -539.498 where: short stacking energy: -226.464 Base-Backbone interact. energy: -0.808 local terms energy: -255.255545 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -59.060 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: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -912.053546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.053546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.853546 (E_RNA) where: Base-Base interactions energy: -516.506 where: short stacking energy: -233.674 Base-Backbone interact. energy: -0.173 local terms energy: -262.174374 where: bonds (distance) C4'-P energy: -58.113 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -64.424 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -57.868 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: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -853.794661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.794661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.994661 (E_RNA) where: Base-Base interactions energy: -521.190 where: short stacking energy: -214.235 Base-Backbone interact. energy: -1.141 local terms energy: -203.663690 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -44.048 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: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -854.561785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.561785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.161785 (E_RNA) where: Base-Base interactions energy: -526.741 where: short stacking energy: -210.951 Base-Backbone interact. energy: 0.905 local terms energy: -197.325705 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -46.894 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: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -820.525995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.525995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.525995 (E_RNA) where: Base-Base interactions energy: -473.323 where: short stacking energy: -189.829 Base-Backbone interact. energy: -0.529 local terms energy: -220.674631 where: bonds (distance) C4'-P energy: -55.630 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -36.739 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: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -781.134097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.134097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.334097 (E_RNA) where: Base-Base interactions energy: -434.530 where: short stacking energy: -185.331 Base-Backbone interact. energy: -0.492 local terms energy: -209.311301 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -42.657 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: 280 Temperature: 1.300000 Total energy: -720.555611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.555611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.355611 (E_RNA) where: Base-Base interactions energy: -391.477 where: short stacking energy: -156.417 Base-Backbone interact. energy: -1.949 local terms energy: -202.930435 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -29.512 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: 280 Temperature: 1.350000 Total energy: -734.804154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.804154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.604154 (E_RNA) where: Base-Base interactions energy: -407.665 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.981 local terms energy: -192.958351 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -37.859 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: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1002.841114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.841114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.841114 (E_RNA) where: Base-Base interactions energy: -582.209 where: short stacking energy: -269.530 Base-Backbone interact. energy: -0.705 local terms energy: -284.926880 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -60.774 flat angles P-C4'-P energy: -45.795 tors. eta vs tors. theta energy: -73.300 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: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -958.024337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.024337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.224337 (E_RNA) where: Base-Base interactions energy: -560.305 where: short stacking energy: -240.964 Base-Backbone interact. energy: -2.237 local terms energy: -258.681833 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -62.378 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: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -981.283383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.283383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.283383 (E_RNA) where: Base-Base interactions energy: -577.234 where: short stacking energy: -250.969 Base-Backbone interact. energy: -0.567 local terms energy: -268.482658 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -61.302 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -73.443 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: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -892.898259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.898259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.698259 (E_RNA) where: Base-Base interactions energy: -509.418 where: short stacking energy: -224.991 Base-Backbone interact. energy: -0.930 local terms energy: -249.350266 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -62.141 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: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -873.384209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.384209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.584209 (E_RNA) where: Base-Base interactions energy: -533.907 where: short stacking energy: -209.738 Base-Backbone interact. energy: -1.384 local terms energy: -210.293126 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -44.721 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: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -850.135991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.135991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.335991 (E_RNA) where: Base-Base interactions energy: -516.374 where: short stacking energy: -219.518 Base-Backbone interact. energy: -0.903 local terms energy: -205.058764 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -57.611 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: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -807.416721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.416721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.616721 (E_RNA) where: Base-Base interactions energy: -479.289 where: short stacking energy: -182.624 Base-Backbone interact. energy: -1.576 local terms energy: -198.752039 where: bonds (distance) C4'-P energy: -52.652 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -29.063 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: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -726.235477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.235477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.835477 (E_RNA) where: Base-Base interactions energy: -407.620 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.135 local terms energy: -187.079828 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -29.813 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: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -774.029551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.029551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.829551 (E_RNA) where: Base-Base interactions energy: -435.086 where: short stacking energy: -183.423 Base-Backbone interact. energy: 0.939 local terms energy: -206.682117 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -49.933 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: 281 Temperature: 1.350000 Total energy: -719.576586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.576586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.176586 (E_RNA) where: Base-Base interactions energy: -387.935 where: short stacking energy: -165.425 Base-Backbone interact. energy: 1.019 local terms energy: -201.260447 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -32.245 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: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1009.282896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.282896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.482896 (E_RNA) where: Base-Base interactions energy: -591.215 where: short stacking energy: -273.729 Base-Backbone interact. energy: -0.360 local terms energy: -280.908267 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -78.821 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: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -974.281885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.281885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.481885 (E_RNA) where: Base-Base interactions energy: -577.306 where: short stacking energy: -249.917 Base-Backbone interact. energy: 0.567 local terms energy: -260.743751 where: bonds (distance) C4'-P energy: -55.100 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -67.944 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: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -985.117908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.117908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.917908 (E_RNA) where: Base-Base interactions energy: -601.156 where: short stacking energy: -254.613 Base-Backbone interact. energy: -0.921 local terms energy: -249.840660 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -64.148 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: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -900.569776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.569776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.769776 (E_RNA) where: Base-Base interactions energy: -510.411 where: short stacking energy: -237.934 Base-Backbone interact. energy: 0.167 local terms energy: -253.525736 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -58.099 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -68.853 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: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -858.852284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.852284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.052284 (E_RNA) where: Base-Base interactions energy: -503.498 where: short stacking energy: -200.049 Base-Backbone interact. energy: -0.442 local terms energy: -227.112210 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -39.782 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: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -824.435783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.435783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.035783 (E_RNA) where: Base-Base interactions energy: -479.963 where: short stacking energy: -192.363 Base-Backbone interact. energy: -0.997 local terms energy: -212.075374 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -59.293 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: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -792.811663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.811663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.811663 (E_RNA) where: Base-Base interactions energy: -444.416 where: short stacking energy: -194.702 Base-Backbone interact. energy: 1.877 local terms energy: -215.273192 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -40.677 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: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -742.692367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.692367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.492367 (E_RNA) where: Base-Base interactions energy: -422.756 where: short stacking energy: -178.534 Base-Backbone interact. energy: 0.654 local terms energy: -187.390734 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -31.968 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: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -780.930947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.930947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.130947 (E_RNA) where: Base-Base interactions energy: -421.058 where: short stacking energy: -177.868 Base-Backbone interact. energy: -1.122 local terms energy: -221.951271 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -41.297 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: 282 Temperature: 1.350000 Total energy: -714.306715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.306715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.706715 (E_RNA) where: Base-Base interactions energy: -412.663 where: short stacking energy: -166.613 Base-Backbone interact. energy: -1.249 local terms energy: -170.794987 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -27.591 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: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1014.716234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.716234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.716234 (E_RNA) where: Base-Base interactions energy: -586.613 where: short stacking energy: -283.103 Base-Backbone interact. energy: -0.143 local terms energy: -292.960379 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -64.466 flat angles P-C4'-P energy: -40.611 tors. eta vs tors. theta energy: -87.263 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: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -957.191970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.191970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.391970 (E_RNA) where: Base-Base interactions energy: -564.350 where: short stacking energy: -247.681 Base-Backbone interact. energy: -0.797 local terms energy: -255.245063 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -65.913 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: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -932.333208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.333208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.333208 (E_RNA) where: Base-Base interactions energy: -560.280 where: short stacking energy: -245.412 Base-Backbone interact. energy: -1.286 local terms energy: -244.766801 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -58.364 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: 283 Temperature: 1.050000 Total energy: -873.667798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.667798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.867798 (E_RNA) where: Base-Base interactions energy: -511.692 where: short stacking energy: -232.663 Base-Backbone interact. energy: -2.082 local terms energy: -223.092969 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -49.498 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: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -859.773144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.773144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.173144 (E_RNA) where: Base-Base interactions energy: -518.203 where: short stacking energy: -220.532 Base-Backbone interact. energy: -1.934 local terms energy: -210.036015 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -41.558 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: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -853.773855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.773855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.973855 (E_RNA) where: Base-Base interactions energy: -485.997 where: short stacking energy: -203.900 Base-Backbone interact. energy: 4.130 local terms energy: -235.106291 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -57.205 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -51.190 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: 283 Temperature: 1.200000 Total energy: -794.031589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.031589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.631589 (E_RNA) where: Base-Base interactions energy: -457.216 where: short stacking energy: -188.734 Base-Backbone interact. energy: -2.081 local terms energy: -203.334763 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -42.197 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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -775.568375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.568375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.568375 (E_RNA) where: Base-Base interactions energy: -419.976 where: short stacking energy: -168.769 Base-Backbone interact. energy: 1.820 local terms energy: -222.412237 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -35.710 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: 283 Temperature: 1.300000 Total energy: -760.818871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.818871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.818871 (E_RNA) where: Base-Base interactions energy: -425.668 where: short stacking energy: -177.377 Base-Backbone interact. energy: -0.812 local terms energy: -208.338834 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -30.507 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: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -717.020439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.020439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.820439 (E_RNA) where: Base-Base interactions energy: -407.976 where: short stacking energy: -174.150 Base-Backbone interact. energy: -0.799 local terms energy: -184.045192 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -33.543 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: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1016.173561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.173561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.173561 (E_RNA) where: Base-Base interactions energy: -578.195 where: short stacking energy: -275.243 Base-Backbone interact. energy: -0.089 local terms energy: -302.889576 where: bonds (distance) C4'-P energy: -60.883 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -61.891 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -77.625 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: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -968.555487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.555487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.755487 (E_RNA) where: Base-Base interactions energy: -562.313 where: short stacking energy: -252.186 Base-Backbone interact. energy: -2.408 local terms energy: -267.033818 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -54.220 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -41.880 tors. eta vs tors. theta energy: -61.076 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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -955.265568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.265568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.465568 (E_RNA) where: Base-Base interactions energy: -565.481 where: short stacking energy: -254.070 Base-Backbone interact. energy: -0.585 local terms energy: -252.399521 where: bonds (distance) C4'-P energy: -51.238 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -70.696 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: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -886.622667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.622667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.422667 (E_RNA) where: Base-Base interactions energy: -515.622 where: short stacking energy: -220.227 Base-Backbone interact. energy: -0.951 local terms energy: -236.849674 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -40.645 tors. eta vs tors. theta energy: -58.348 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: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -864.715217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.715217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.915217 (E_RNA) where: Base-Base interactions energy: -494.549 where: short stacking energy: -207.934 Base-Backbone interact. energy: 2.129 local terms energy: -235.495112 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -49.310 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: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -834.267613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.267613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.067613 (E_RNA) where: Base-Base interactions energy: -484.125 where: short stacking energy: -193.086 Base-Backbone interact. energy: 0.327 local terms energy: -226.269909 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -41.516 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: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -799.603608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.603608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.403608 (E_RNA) where: Base-Base interactions energy: -459.716 where: short stacking energy: -204.171 Base-Backbone interact. energy: 3.094 local terms energy: -209.781811 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -48.156 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: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -789.142602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.142602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.342602 (E_RNA) where: Base-Base interactions energy: -441.031 where: short stacking energy: -188.435 Base-Backbone interact. energy: 0.186 local terms energy: -220.497461 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -48.113 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: 284 Temperature: 1.300000 Total energy: -716.735545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.735545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.735545 (E_RNA) where: Base-Base interactions energy: -407.133 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.344 local terms energy: -183.258688 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -32.274 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: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -700.907916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.907916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.707916 (E_RNA) where: Base-Base interactions energy: -392.467 where: short stacking energy: -159.648 Base-Backbone interact. energy: 0.835 local terms energy: -185.076367 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -23.068 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: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1013.549233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.549233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.549233 (E_RNA) where: Base-Base interactions energy: -599.359 where: short stacking energy: -280.350 Base-Backbone interact. energy: -0.025 local terms energy: -279.164809 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -59.281 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -76.382 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: 285 Temperature: 0.950000 Total energy: -967.932512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.932512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.132512 (E_RNA) where: Base-Base interactions energy: -572.416 where: short stacking energy: -250.793 Base-Backbone interact. energy: 0.304 local terms energy: -259.021064 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -64.386 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: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -926.193279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.193279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.193279 (E_RNA) where: Base-Base interactions energy: -548.210 where: short stacking energy: -223.432 Base-Backbone interact. energy: -2.651 local terms energy: -240.331887 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -55.656 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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -901.414109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.414109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.614109 (E_RNA) where: Base-Base interactions energy: -518.731 where: short stacking energy: -236.316 Base-Backbone interact. energy: -1.029 local terms energy: -244.854854 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -60.368 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: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -884.295855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.295855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.095855 (E_RNA) where: Base-Base interactions energy: -499.099 where: short stacking energy: -216.889 Base-Backbone interact. energy: -1.805 local terms energy: -250.191411 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -56.877 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -63.148 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: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -857.285804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.285804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.685804 (E_RNA) where: Base-Base interactions energy: -501.044 where: short stacking energy: -197.283 Base-Backbone interact. energy: 1.710 local terms energy: -228.351781 where: bonds (distance) C4'-P energy: -57.458 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -49.206 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: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -804.561817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.561817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.961817 (E_RNA) where: Base-Base interactions energy: -447.224 where: short stacking energy: -199.464 Base-Backbone interact. energy: 0.933 local terms energy: -228.671154 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -49.492 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: 285 Temperature: 1.250000 Total energy: -739.433309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.433309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.033309 (E_RNA) where: Base-Base interactions energy: -411.862 where: short stacking energy: -174.553 Base-Backbone interact. energy: -1.089 local terms energy: -195.082818 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -39.338 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: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -766.096200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.096200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.496200 (E_RNA) where: Base-Base interactions energy: -446.938 where: short stacking energy: -173.987 Base-Backbone interact. energy: -1.532 local terms energy: -188.025756 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -36.034 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: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -691.255692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.255692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.655692 (E_RNA) where: Base-Base interactions energy: -408.684 where: short stacking energy: -155.404 Base-Backbone interact. energy: 0.228 local terms energy: -153.199764 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -21.236 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: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1021.475791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.475791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.675791 (E_RNA) where: Base-Base interactions energy: -603.495 where: short stacking energy: -270.986 Base-Backbone interact. energy: -0.602 local terms energy: -280.578716 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -75.208 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: 286 Temperature: 0.950000 Total energy: -960.117297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.117297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.317297 (E_RNA) where: Base-Base interactions energy: -558.958 where: short stacking energy: -243.640 Base-Backbone interact. energy: 2.923 local terms energy: -267.282632 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -58.058 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -41.010 tors. eta vs tors. theta energy: -62.947 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: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -938.381054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.381054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.381054 (E_RNA) where: Base-Base interactions energy: -545.368 where: short stacking energy: -234.406 Base-Backbone interact. energy: -1.471 local terms energy: -256.541980 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -65.902 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: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -928.802486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.802486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.802486 (E_RNA) where: Base-Base interactions energy: -548.926 where: short stacking energy: -230.936 Base-Backbone interact. energy: -1.074 local terms energy: -243.802588 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -55.694 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: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -891.384339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.384339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.384339 (E_RNA) where: Base-Base interactions energy: -539.112 where: short stacking energy: -220.703 Base-Backbone interact. energy: 0.754 local terms energy: -227.025646 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -52.831 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: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -848.814377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.814377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.814377 (E_RNA) where: Base-Base interactions energy: -487.179 where: short stacking energy: -211.853 Base-Backbone interact. energy: -0.902 local terms energy: -225.732534 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -54.690 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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -783.284064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.284064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.484064 (E_RNA) where: Base-Base interactions energy: -444.638 where: short stacking energy: -179.943 Base-Backbone interact. energy: -0.277 local terms energy: -210.568952 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -43.830 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: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -765.538623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.538623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.538623 (E_RNA) where: Base-Base interactions energy: -433.396 where: short stacking energy: -174.476 Base-Backbone interact. energy: 2.623 local terms energy: -199.765987 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -39.245 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: 286 Temperature: 1.300000 Total energy: -754.701172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.701172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.501172 (E_RNA) where: Base-Base interactions energy: -420.298 where: short stacking energy: -173.242 Base-Backbone interact. energy: 0.674 local terms energy: -201.877384 where: bonds (distance) C4'-P energy: -53.852 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -31.494 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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -697.669257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.669257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.869257 (E_RNA) where: Base-Base interactions energy: -386.707 where: short stacking energy: -161.172 Base-Backbone interact. energy: 0.526 local terms energy: -183.688556 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -30.259 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: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1015.462996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.462996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.662996 (E_RNA) where: Base-Base interactions energy: -588.963 where: short stacking energy: -277.802 Base-Backbone interact. energy: -1.294 local terms energy: -288.405633 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -61.009 flat angles P-C4'-P energy: -41.246 tors. eta vs tors. theta energy: -80.160 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: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -971.532949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.532949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.332949 (E_RNA) where: Base-Base interactions energy: -572.169 where: short stacking energy: -250.804 Base-Backbone interact. energy: -1.702 local terms energy: -264.461280 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -66.272 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: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -946.979787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.979787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.179787 (E_RNA) where: Base-Base interactions energy: -561.294 where: short stacking energy: -247.770 Base-Backbone interact. energy: 0.423 local terms energy: -249.308618 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -69.102 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: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -919.552670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.552670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.952670 (E_RNA) where: Base-Base interactions energy: -555.760 where: short stacking energy: -226.547 Base-Backbone interact. energy: -0.233 local terms energy: -233.959841 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -54.615 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: 287 Temperature: 1.100000 Total energy: -911.903334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.903334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.103334 (E_RNA) where: Base-Base interactions energy: -529.487 where: short stacking energy: -220.501 Base-Backbone interact. energy: -0.974 local terms energy: -244.642044 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -57.844 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -59.430 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: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -874.821367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.821367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.821367 (E_RNA) where: Base-Base interactions energy: -492.608 where: short stacking energy: -222.246 Base-Backbone interact. energy: -1.609 local terms energy: -245.604839 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -61.555 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: 287 Temperature: 1.200000 Total energy: -791.911647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.911647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.911647 (E_RNA) where: Base-Base interactions energy: -444.611 where: short stacking energy: -190.972 Base-Backbone interact. energy: -0.658 local terms energy: -211.642586 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -43.901 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: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -773.842586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.842586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.842586 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -164.427 Base-Backbone interact. energy: 1.950 local terms energy: -213.296802 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -29.607 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: 287 Temperature: 1.300000 Total energy: -752.735498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.735498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.735498 (E_RNA) where: Base-Base interactions energy: -442.453 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.991 local terms energy: -174.291641 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -30.853 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: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -710.005511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.005511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.005511 (E_RNA) where: Base-Base interactions energy: -398.630 where: short stacking energy: -165.636 Base-Backbone interact. energy: 0.510 local terms energy: -185.886180 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -35.282 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: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1015.257033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.257033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.457033 (E_RNA) where: Base-Base interactions energy: -599.835 where: short stacking energy: -266.041 Base-Backbone interact. energy: 0.656 local terms energy: -279.278135 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -63.543 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -72.295 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: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -966.851555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.851555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.851555 (E_RNA) where: Base-Base interactions energy: -565.497 where: short stacking energy: -255.049 Base-Backbone interact. energy: -1.313 local terms energy: -265.041843 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -67.874 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: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -964.015044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.015044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.215044 (E_RNA) where: Base-Base interactions energy: -572.563 where: short stacking energy: -245.872 Base-Backbone interact. energy: -0.039 local terms energy: -254.613569 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -64.910 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: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -902.814397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.814397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.014397 (E_RNA) where: Base-Base interactions energy: -541.346 where: short stacking energy: -223.650 Base-Backbone interact. energy: -0.521 local terms energy: -233.147079 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -49.961 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: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -892.257262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.257262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.057262 (E_RNA) where: Base-Base interactions energy: -531.243 where: short stacking energy: -224.954 Base-Backbone interact. energy: -0.356 local terms energy: -227.458398 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -55.497 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -868.906666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.906666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.106666 (E_RNA) where: Base-Base interactions energy: -498.277 where: short stacking energy: -219.531 Base-Backbone interact. energy: -1.107 local terms energy: -232.723080 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -60.798 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: 288 Temperature: 1.200000 Total energy: -782.134757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.134757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.334757 (E_RNA) where: Base-Base interactions energy: -433.139 where: short stacking energy: -195.297 Base-Backbone interact. energy: -1.054 local terms energy: -211.141680 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -56.097 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -43.320 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: 288 Temperature: 1.250000 Total energy: -788.825070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.825070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.825070 (E_RNA) where: Base-Base interactions energy: -429.676 where: short stacking energy: -172.774 Base-Backbone interact. energy: 0.451 local terms energy: -224.600610 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -43.842 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: 288 Temperature: 1.300000 Total energy: -765.621445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.621445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.821445 (E_RNA) where: Base-Base interactions energy: -444.739 where: short stacking energy: -169.306 Base-Backbone interact. energy: -1.303 local terms energy: -191.779580 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -30.887 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: 288 Temperature: 1.350000 Total energy: -730.830520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.830520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.830520 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -178.816 Base-Backbone interact. energy: 2.271 local terms energy: -186.347193 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -35.721 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: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1031.519420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.519420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.719420 (E_RNA) where: Base-Base interactions energy: -604.896 where: short stacking energy: -279.442 Base-Backbone interact. energy: -0.245 local terms energy: -289.578856 where: bonds (distance) C4'-P energy: -56.322 bonds (distance) P-C4' energy: -54.157 flat angles C4'-P-C4' energy: -63.823 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -73.756 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: 289 Temperature: 0.950000 Total energy: -994.885138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.885138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.085138 (E_RNA) where: Base-Base interactions energy: -585.345 where: short stacking energy: -258.185 Base-Backbone interact. energy: -2.335 local terms energy: -270.405886 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -56.079 flat angles P-C4'-P energy: -40.627 tors. eta vs tors. theta energy: -71.774 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: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -952.545252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.545252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.345252 (E_RNA) where: Base-Base interactions energy: -568.933 where: short stacking energy: -239.693 Base-Backbone interact. energy: -2.559 local terms energy: -247.852566 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -58.198 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -48.467 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: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -903.057799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.057799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.257799 (E_RNA) where: Base-Base interactions energy: -527.511 where: short stacking energy: -209.076 Base-Backbone interact. energy: 2.052 local terms energy: -240.798205 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -46.808 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: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -863.873863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.873863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.473863 (E_RNA) where: Base-Base interactions energy: -507.992 where: short stacking energy: -211.167 Base-Backbone interact. energy: 0.369 local terms energy: -224.850060 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -47.048 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: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -882.105402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.105402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.105402 (E_RNA) where: Base-Base interactions energy: -497.478 where: short stacking energy: -220.451 Base-Backbone interact. energy: 2.519 local terms energy: -252.146934 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -61.965 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: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -805.759948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.759948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.559948 (E_RNA) where: Base-Base interactions energy: -441.964 where: short stacking energy: -198.236 Base-Backbone interact. energy: 2.611 local terms energy: -233.207467 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -49.468 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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -786.293686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.293686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.493686 (E_RNA) where: Base-Base interactions energy: -463.467 where: short stacking energy: -196.974 Base-Backbone interact. energy: -0.292 local terms energy: -194.734693 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -45.917 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: 289 Temperature: 1.300000 Total energy: -772.355612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.355612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.755612 (E_RNA) where: Base-Base interactions energy: -428.875 where: short stacking energy: -175.556 Base-Backbone interact. energy: -1.086 local terms energy: -212.794921 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -34.222 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: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -751.069708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.069708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.269708 (E_RNA) where: Base-Base interactions energy: -406.235 where: short stacking energy: -175.736 Base-Backbone interact. energy: -1.022 local terms energy: -216.012932 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -42.578 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: 290 Temperature: 0.900000 Total energy: -1043.226211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.226211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.226211 (E_RNA) where: Base-Base interactions energy: -626.112 where: short stacking energy: -271.954 Base-Backbone interact. energy: 0.039 local terms energy: -282.153357 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -61.201 flat angles P-C4'-P energy: -47.667 tors. eta vs tors. theta energy: -72.476 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: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1002.761571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.761571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.761571 (E_RNA) where: Base-Base interactions energy: -583.951 where: short stacking energy: -264.523 Base-Backbone interact. energy: -0.446 local terms energy: -283.364627 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -56.774 flat angles C4'-P-C4' energy: -57.103 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -74.283 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: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -926.932529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.932529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.132529 (E_RNA) where: Base-Base interactions energy: -542.445 where: short stacking energy: -236.709 Base-Backbone interact. energy: -2.038 local terms energy: -245.650235 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -57.139 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: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -880.220232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.220232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.220232 (E_RNA) where: Base-Base interactions energy: -505.765 where: short stacking energy: -220.966 Base-Backbone interact. energy: -0.764 local terms energy: -238.690850 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -49.726 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: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -896.022299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.022299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.222299 (E_RNA) where: Base-Base interactions energy: -515.671 where: short stacking energy: -239.730 Base-Backbone interact. energy: -1.762 local terms energy: -241.789488 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -62.183 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -60.958 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: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -888.486676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.486676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.886676 (E_RNA) where: Base-Base interactions energy: -532.252 where: short stacking energy: -214.769 Base-Backbone interact. energy: -1.385 local terms energy: -225.250408 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -49.304 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -820.649161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.649161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.049161 (E_RNA) where: Base-Base interactions energy: -483.787 where: short stacking energy: -205.920 Base-Backbone interact. energy: 0.012 local terms energy: -207.274523 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -55.766 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: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -768.030378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.030378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.230378 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -178.204 Base-Backbone interact. energy: -0.436 local terms energy: -213.157618 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -41.686 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: 290 Temperature: 1.300000 Total energy: -729.550237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.550237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.550237 (E_RNA) where: Base-Base interactions energy: -412.146 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.538 local terms energy: -190.865936 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -37.339 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: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -713.655950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.655950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.455950 (E_RNA) where: Base-Base interactions energy: -400.229 where: short stacking energy: -151.291 Base-Backbone interact. energy: -1.223 local terms energy: -188.004444 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -26.417 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: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1017.205389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.205389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.405389 (E_RNA) where: Base-Base interactions energy: -610.024 where: short stacking energy: -280.347 Base-Backbone interact. energy: -1.752 local terms energy: -268.629554 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -76.603 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: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -984.372403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.372403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.572403 (E_RNA) where: Base-Base interactions energy: -572.695 where: short stacking energy: -245.599 Base-Backbone interact. energy: 2.000 local terms energy: -276.877768 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -74.714 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: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -963.347751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.347751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.347751 (E_RNA) where: Base-Base interactions energy: -553.789 where: short stacking energy: -249.896 Base-Backbone interact. energy: -1.547 local terms energy: -273.011536 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -57.463 flat angles P-C4'-P energy: -43.207 tors. eta vs tors. theta energy: -70.279 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: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -892.436972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.436972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.036972 (E_RNA) where: Base-Base interactions energy: -498.911 where: short stacking energy: -220.737 Base-Backbone interact. energy: -0.144 local terms energy: -261.982186 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -56.595 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: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -862.781546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.781546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.781546 (E_RNA) where: Base-Base interactions energy: -504.657 where: short stacking energy: -198.978 Base-Backbone interact. energy: -0.017 local terms energy: -223.107684 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -48.317 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: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -855.582475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.582475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.782475 (E_RNA) where: Base-Base interactions energy: -507.552 where: short stacking energy: -209.090 Base-Backbone interact. energy: -0.912 local terms energy: -219.318814 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -43.203 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: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -817.082720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.082720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.282720 (E_RNA) where: Base-Base interactions energy: -481.761 where: short stacking energy: -201.208 Base-Backbone interact. energy: -0.394 local terms energy: -207.127994 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -45.136 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: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -775.383419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.383419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.383419 (E_RNA) where: Base-Base interactions energy: -455.372 where: short stacking energy: -189.518 Base-Backbone interact. energy: -2.016 local terms energy: -182.994602 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -34.930 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: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -759.286280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.286280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.086280 (E_RNA) where: Base-Base interactions energy: -423.034 where: short stacking energy: -171.674 Base-Backbone interact. energy: 0.180 local terms energy: -203.232844 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -44.396 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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -727.837242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.837242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.437242 (E_RNA) where: Base-Base interactions energy: -410.693 where: short stacking energy: -164.118 Base-Backbone interact. energy: -1.160 local terms energy: -184.584598 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -26.034 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: 292 Temperature: 0.900000 Total energy: -1017.887500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.887500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.087500 (E_RNA) where: Base-Base interactions energy: -604.741 where: short stacking energy: -261.869 Base-Backbone interact. energy: -2.252 local terms energy: -274.095293 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -59.975 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -66.461 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: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -980.252597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.252597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.252597 (E_RNA) where: Base-Base interactions energy: -575.255 where: short stacking energy: -256.519 Base-Backbone interact. energy: -0.621 local terms energy: -269.376418 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -56.466 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -72.589 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: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -945.815187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.815187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.815187 (E_RNA) where: Base-Base interactions energy: -558.709 where: short stacking energy: -240.948 Base-Backbone interact. energy: -0.655 local terms energy: -251.451612 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -61.141 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: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -906.827316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.827316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.427316 (E_RNA) where: Base-Base interactions energy: -520.801 where: short stacking energy: -240.665 Base-Backbone interact. energy: -0.736 local terms energy: -253.890768 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -65.245 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: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -866.611147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.611147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.811147 (E_RNA) where: Base-Base interactions energy: -491.155 where: short stacking energy: -193.241 Base-Backbone interact. energy: 0.428 local terms energy: -239.084659 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -52.994 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: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -864.603246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.603246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.203246 (E_RNA) where: Base-Base interactions energy: -514.905 where: short stacking energy: -214.819 Base-Backbone interact. energy: -0.635 local terms energy: -217.663392 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -50.737 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: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -812.010613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.010613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.810613 (E_RNA) where: Base-Base interactions energy: -482.115 where: short stacking energy: -199.626 Base-Backbone interact. energy: -0.469 local terms energy: -205.225904 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -45.902 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: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -769.770344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.770344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.970344 (E_RNA) where: Base-Base interactions energy: -433.019 where: short stacking energy: -185.445 Base-Backbone interact. energy: -1.174 local terms energy: -198.776930 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -37.328 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: 292 Temperature: 1.300000 Total energy: -749.260556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.260556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.060556 (E_RNA) where: Base-Base interactions energy: -415.174 where: short stacking energy: -167.255 Base-Backbone interact. energy: -1.210 local terms energy: -199.676233 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -42.597 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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -699.303922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.303922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.503922 (E_RNA) where: Base-Base interactions energy: -391.617 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.448 local terms energy: -179.438512 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -36.569 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: 293 Temperature: 0.900000 Total energy: -1031.170457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.170457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.170457 (E_RNA) where: Base-Base interactions energy: -615.707 where: short stacking energy: -272.591 Base-Backbone interact. energy: -1.296 local terms energy: -279.167493 where: bonds (distance) C4'-P energy: -56.366 bonds (distance) P-C4' energy: -59.138 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -74.063 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: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -983.520187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.520187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.320187 (E_RNA) where: Base-Base interactions energy: -600.927 where: short stacking energy: -262.787 Base-Backbone interact. energy: -0.403 local terms energy: -248.990523 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -75.448 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: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -925.179434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.179434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.379434 (E_RNA) where: Base-Base interactions energy: -524.477 where: short stacking energy: -226.375 Base-Backbone interact. energy: -1.578 local terms energy: -262.324720 where: bonds (distance) C4'-P energy: -57.825 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -61.270 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: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -876.262334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.262334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.062334 (E_RNA) where: Base-Base interactions energy: -504.054 where: short stacking energy: -211.548 Base-Backbone interact. energy: -0.571 local terms energy: -238.437629 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -48.675 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: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -872.444636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.444636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.644636 (E_RNA) where: Base-Base interactions energy: -489.781 where: short stacking energy: -214.439 Base-Backbone interact. energy: -0.101 local terms energy: -245.762512 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -58.259 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: 293 Temperature: 1.150000 Total energy: -840.794932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.794932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.994932 (E_RNA) where: Base-Base interactions energy: -497.923 where: short stacking energy: -207.767 Base-Backbone interact. energy: -1.227 local terms energy: -213.845414 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -46.073 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: 293 Temperature: 1.200000 Total energy: -835.967157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.967157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.367157 (E_RNA) where: Base-Base interactions energy: -501.642 where: short stacking energy: -194.748 Base-Backbone interact. energy: -2.661 local terms energy: -202.063951 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -35.735 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: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -797.432920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.432920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.432920 (E_RNA) where: Base-Base interactions energy: -435.690 where: short stacking energy: -183.266 Base-Backbone interact. energy: -1.120 local terms energy: -225.623796 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -58.025 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -33.571 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: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -743.558927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.558927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.558927 (E_RNA) where: Base-Base interactions energy: -413.361 where: short stacking energy: -174.587 Base-Backbone interact. energy: -0.871 local terms energy: -194.327102 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -36.140 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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -702.788655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.788655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.988655 (E_RNA) where: Base-Base interactions energy: -377.209 where: short stacking energy: -156.132 Base-Backbone interact. energy: 1.970 local terms energy: -208.749667 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -55.115 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: -118.800 (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: 294 Temperature: 0.900000 Total energy: -1025.238602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.238602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.038602 (E_RNA) where: Base-Base interactions energy: -591.455 where: short stacking energy: -266.737 Base-Backbone interact. energy: -1.125 local terms energy: -299.459293 where: bonds (distance) C4'-P energy: -58.354 bonds (distance) P-C4' energy: -59.871 flat angles C4'-P-C4' energy: -61.765 flat angles P-C4'-P energy: -48.314 tors. eta vs tors. theta energy: -71.154 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: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -983.300881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.300881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.500881 (E_RNA) where: Base-Base interactions energy: -560.454 where: short stacking energy: -255.210 Base-Backbone interact. energy: -1.524 local terms energy: -284.522576 where: bonds (distance) C4'-P energy: -50.848 bonds (distance) P-C4' energy: -56.527 flat angles C4'-P-C4' energy: -58.458 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -78.956 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: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -951.125427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.125427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.325427 (E_RNA) where: Base-Base interactions energy: -552.251 where: short stacking energy: -252.940 Base-Backbone interact. energy: -1.246 local terms energy: -260.827989 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -46.496 tors. eta vs tors. theta energy: -62.802 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: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -895.430992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.430992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.430992 (E_RNA) where: Base-Base interactions energy: -515.953 where: short stacking energy: -210.337 Base-Backbone interact. energy: 1.287 local terms energy: -245.764188 where: bonds (distance) C4'-P energy: -60.422 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -53.458 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: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -874.749279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.749279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.949279 (E_RNA) where: Base-Base interactions energy: -519.859 where: short stacking energy: -206.269 Base-Backbone interact. energy: -0.731 local terms energy: -226.359653 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -37.502 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: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -856.075476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.075476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.875476 (E_RNA) where: Base-Base interactions energy: -487.224 where: short stacking energy: -212.083 Base-Backbone interact. energy: -1.511 local terms energy: -234.140546 where: bonds (distance) C4'-P energy: -51.694 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -54.750 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: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -800.835941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.835941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.835941 (E_RNA) where: Base-Base interactions energy: -441.305 where: short stacking energy: -194.573 Base-Backbone interact. energy: 0.133 local terms energy: -224.663358 where: bonds (distance) C4'-P energy: -54.869 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -41.811 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: 294 Temperature: 1.250000 Total energy: -805.631267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.631267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.631267 (E_RNA) where: Base-Base interactions energy: -487.676 where: short stacking energy: -202.334 Base-Backbone interact. energy: 0.097 local terms energy: -192.051779 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -36.759 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: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -767.490195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.490195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.490195 (E_RNA) where: Base-Base interactions energy: -405.655 where: short stacking energy: -169.126 Base-Backbone interact. energy: -1.575 local terms energy: -225.260171 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -54.756 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -48.714 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: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -700.757809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.757809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.357809 (E_RNA) where: Base-Base interactions energy: -393.366 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.437 local terms energy: -184.554286 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: -122.400 (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: 295 Temperature: 0.900000 Total energy: -1038.713214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.713214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.913214 (E_RNA) where: Base-Base interactions energy: -620.998 where: short stacking energy: -263.007 Base-Backbone interact. energy: -1.436 local terms energy: -279.478728 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -54.130 flat angles C4'-P-C4' energy: -63.065 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -76.018 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: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -980.937609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.937609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.737609 (E_RNA) where: Base-Base interactions energy: -589.077 where: short stacking energy: -272.171 Base-Backbone interact. energy: 1.946 local terms energy: -260.606531 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -56.024 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -75.216 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: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -946.790103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.790103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.590103 (E_RNA) where: Base-Base interactions energy: -553.288 where: short stacking energy: -240.212 Base-Backbone interact. energy: -0.986 local terms energy: -259.316336 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -61.425 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -60.290 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: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -892.644037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.644037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.244037 (E_RNA) where: Base-Base interactions energy: -546.062 where: short stacking energy: -231.520 Base-Backbone interact. energy: -1.508 local terms energy: -213.674428 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -56.076 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -51.156 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: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -888.604083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.604083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.404083 (E_RNA) where: Base-Base interactions energy: -519.280 where: short stacking energy: -216.536 Base-Backbone interact. energy: -1.044 local terms energy: -235.079939 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -51.173 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: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -814.268400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.268400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.268400 (E_RNA) where: Base-Base interactions energy: -455.793 where: short stacking energy: -202.239 Base-Backbone interact. energy: 1.298 local terms energy: -224.773399 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -42.187 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: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -826.669119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.669119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.469119 (E_RNA) where: Base-Base interactions energy: -468.635 where: short stacking energy: -203.162 Base-Backbone interact. energy: -0.448 local terms energy: -224.386300 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -54.453 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -57.766 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: 295 Temperature: 1.250000 Total energy: -795.727992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.727992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.327992 (E_RNA) where: Base-Base interactions energy: -451.367 where: short stacking energy: -187.218 Base-Backbone interact. energy: 0.566 local terms energy: -213.526319 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -44.164 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: 295 Temperature: 1.300000 Total energy: -806.621479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.621479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.821479 (E_RNA) where: Base-Base interactions energy: -454.919 where: short stacking energy: -195.451 Base-Backbone interact. energy: -0.363 local terms energy: -223.540143 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -59.084 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -41.032 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: 295 Temperature: 1.350000 Total energy: -690.969620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.969620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.969620 (E_RNA) where: Base-Base interactions energy: -392.530 where: short stacking energy: -162.881 Base-Backbone interact. energy: -1.419 local terms energy: -171.020378 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -31.022 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: 296 Temperature: 0.900000 Total energy: -1030.733063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.733063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.533063 (E_RNA) where: Base-Base interactions energy: -610.258 where: short stacking energy: -274.212 Base-Backbone interact. energy: 0.510 local terms energy: -287.784284 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -63.091 flat angles P-C4'-P energy: -46.365 tors. eta vs tors. theta energy: -76.035 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: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1007.468588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.468588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.668588 (E_RNA) where: Base-Base interactions energy: -581.667 where: short stacking energy: -266.133 Base-Backbone interact. energy: -0.859 local terms energy: -288.142056 where: bonds (distance) C4'-P energy: -58.400 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -76.448 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: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -952.227961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.227961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.227961 (E_RNA) where: Base-Base interactions energy: -553.692 where: short stacking energy: -235.967 Base-Backbone interact. energy: -1.013 local terms energy: -262.522524 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -68.491 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: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -880.329436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.329436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.329436 (E_RNA) where: Base-Base interactions energy: -511.841 where: short stacking energy: -209.331 Base-Backbone interact. energy: -0.531 local terms energy: -241.957396 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -45.038 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: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -836.039302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.039302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.839302 (E_RNA) where: Base-Base interactions energy: -464.503 where: short stacking energy: -197.278 Base-Backbone interact. energy: 0.823 local terms energy: -239.158684 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -59.793 flat angles C4'-P-C4' energy: -53.505 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -49.780 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: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -836.710691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.710691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.910691 (E_RNA) where: Base-Base interactions energy: -478.395 where: short stacking energy: -203.085 Base-Backbone interact. energy: -0.178 local terms energy: -221.337284 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -49.475 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: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -858.237361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.237361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.637361 (E_RNA) where: Base-Base interactions energy: -484.196 where: short stacking energy: -207.208 Base-Backbone interact. energy: -0.430 local terms energy: -244.010800 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -56.059 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -51.832 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: 296 Temperature: 1.250000 Total energy: -769.778544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.778544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.578544 (E_RNA) where: Base-Base interactions energy: -400.071 where: short stacking energy: -172.782 Base-Backbone interact. energy: -0.386 local terms energy: -236.121646 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -46.897 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: 296 Temperature: 1.300000 Total energy: -813.268038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.268038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.468038 (E_RNA) where: Base-Base interactions energy: -490.402 where: short stacking energy: -205.346 Base-Backbone interact. energy: 1.420 local terms energy: -196.485583 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -38.719 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: 296 Temperature: 1.350000 Total energy: -731.965898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.965898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.365898 (E_RNA) where: Base-Base interactions energy: -420.796 where: short stacking energy: -178.101 Base-Backbone interact. energy: -0.472 local terms energy: -190.098093 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1055.177297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.177297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.177297 (E_RNA) where: Base-Base interactions energy: -641.898 where: short stacking energy: -283.591 Base-Backbone interact. energy: 1.199 local terms energy: -279.478344 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -63.890 flat angles P-C4'-P energy: -43.906 tors. eta vs tors. theta energy: -73.282 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: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -972.233506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.233506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.233506 (E_RNA) where: Base-Base interactions energy: -585.586 where: short stacking energy: -259.229 Base-Backbone interact. energy: -1.633 local terms energy: -250.015069 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -59.864 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -70.203 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: 297 Temperature: 1.000000 Total energy: -969.999736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.999736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.999736 (E_RNA) where: Base-Base interactions energy: -557.747 where: short stacking energy: -250.753 Base-Backbone interact. energy: -0.064 local terms energy: -277.188135 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -57.310 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -71.957 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: 297 Temperature: 1.050000 Total energy: -858.100704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.100704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.300704 (E_RNA) where: Base-Base interactions energy: -499.192 where: short stacking energy: -225.857 Base-Backbone interact. energy: 1.370 local terms energy: -223.478235 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -56.565 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: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -852.872180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.872180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.072180 (E_RNA) where: Base-Base interactions energy: -503.891 where: short stacking energy: -209.052 Base-Backbone interact. energy: 1.059 local terms energy: -222.240491 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -40.744 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: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -841.066533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.066533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.866533 (E_RNA) where: Base-Base interactions energy: -495.753 where: short stacking energy: -197.958 Base-Backbone interact. energy: 0.729 local terms energy: -212.843240 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -40.558 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: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -848.760279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.760279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.760279 (E_RNA) where: Base-Base interactions energy: -485.021 where: short stacking energy: -220.824 Base-Backbone interact. energy: -1.232 local terms energy: -227.506926 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -54.198 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: 297 Temperature: 1.250000 Total energy: -820.640255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.640255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.040255 (E_RNA) where: Base-Base interactions energy: -474.652 where: short stacking energy: -193.091 Base-Backbone interact. energy: -0.449 local terms energy: -215.939332 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -39.142 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: 297 Temperature: 1.300000 Total energy: -769.490641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.490641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.890641 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -175.113 Base-Backbone interact. energy: 1.691 local terms energy: -220.897183 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -45.442 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: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -679.669532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.669532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.469532 (E_RNA) where: Base-Base interactions energy: -376.895 where: short stacking energy: -160.547 Base-Backbone interact. energy: 3.696 local terms energy: -191.270042 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -27.808 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: 298 Temperature: 0.900000 Total energy: -1054.779887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.779887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.579887 (E_RNA) where: Base-Base interactions energy: -636.055 where: short stacking energy: -277.891 Base-Backbone interact. energy: -1.387 local terms energy: -284.138218 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -62.149 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -76.411 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: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -948.033725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.033725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.833725 (E_RNA) where: Base-Base interactions energy: -549.814 where: short stacking energy: -251.681 Base-Backbone interact. energy: -0.293 local terms energy: -264.727031 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -55.314 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -66.568 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: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -976.207536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.207536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.207536 (E_RNA) where: Base-Base interactions energy: -567.828 where: short stacking energy: -261.841 Base-Backbone interact. energy: -0.273 local terms energy: -273.106811 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -74.527 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: 298 Temperature: 1.050000 Total energy: -842.541681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.541681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.341681 (E_RNA) where: Base-Base interactions energy: -479.963 where: short stacking energy: -213.451 Base-Backbone interact. energy: -0.117 local terms energy: -229.262270 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -49.594 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: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -870.157796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.157796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.357796 (E_RNA) where: Base-Base interactions energy: -492.841 where: short stacking energy: -206.160 Base-Backbone interact. energy: 1.781 local terms energy: -242.297974 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -54.145 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: 298 Temperature: 1.150000 Total energy: -846.950403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.950403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.550403 (E_RNA) where: Base-Base interactions energy: -501.724 where: short stacking energy: -220.604 Base-Backbone interact. energy: -0.394 local terms energy: -222.432467 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -828.921962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.921962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.321962 (E_RNA) where: Base-Base interactions energy: -488.430 where: short stacking energy: -204.174 Base-Backbone interact. energy: -1.481 local terms energy: -209.411248 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -41.566 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: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -803.798505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.798505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.598505 (E_RNA) where: Base-Base interactions energy: -448.282 where: short stacking energy: -189.721 Base-Backbone interact. energy: -2.330 local terms energy: -219.987075 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -51.404 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: 298 Temperature: 1.300000 Total energy: -733.837881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.837881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.637881 (E_RNA) where: Base-Base interactions energy: -425.110 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.599 local terms energy: -174.928778 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -35.726 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: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -699.026152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.026152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.426152 (E_RNA) where: Base-Base interactions energy: -369.583 where: short stacking energy: -152.908 Base-Backbone interact. energy: -1.753 local terms energy: -207.089696 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1040.491399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.491399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.491399 (E_RNA) where: Base-Base interactions energy: -620.371 where: short stacking energy: -279.100 Base-Backbone interact. energy: 1.795 local terms energy: -286.915274 where: bonds (distance) C4'-P energy: -54.706 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -45.644 tors. eta vs tors. theta energy: -74.300 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: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -992.944292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.944292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.144292 (E_RNA) where: Base-Base interactions energy: -584.648 where: short stacking energy: -277.766 Base-Backbone interact. energy: -0.803 local terms energy: -270.693559 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -54.131 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -84.368 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: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -964.597116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.597116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.597116 (E_RNA) where: Base-Base interactions energy: -566.913 where: short stacking energy: -267.688 Base-Backbone interact. energy: -1.316 local terms energy: -261.367975 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -75.110 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: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -910.545655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.545655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.745655 (E_RNA) where: Base-Base interactions energy: -526.926 where: short stacking energy: -224.256 Base-Backbone interact. energy: 0.118 local terms energy: -246.937238 where: bonds (distance) C4'-P energy: -57.338 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -55.469 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: 299 Temperature: 1.100000 Total energy: -836.563461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.563461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.763461 (E_RNA) where: Base-Base interactions energy: -474.000 where: short stacking energy: -207.887 Base-Backbone interact. energy: 0.610 local terms energy: -226.373879 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -51.463 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: 299 Temperature: 1.150000 Total energy: -859.634701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.634701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.234701 (E_RNA) where: Base-Base interactions energy: -499.109 where: short stacking energy: -211.617 Base-Backbone interact. energy: -0.373 local terms energy: -228.752899 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -54.006 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: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -858.312204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.312204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.912204 (E_RNA) where: Base-Base interactions energy: -506.175 where: short stacking energy: -202.332 Base-Backbone interact. energy: -1.559 local terms energy: -219.178829 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -52.931 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: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -849.578729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.578729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.778729 (E_RNA) where: Base-Base interactions energy: -478.423 where: short stacking energy: -208.600 Base-Backbone interact. energy: -0.742 local terms energy: -233.613779 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -40.458 tors. eta vs tors. theta energy: -57.665 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: 299 Temperature: 1.300000 Total energy: -753.816877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.816877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.816877 (E_RNA) where: Base-Base interactions energy: -419.050 where: short stacking energy: -174.938 Base-Backbone interact. energy: 4.753 local terms energy: -204.520423 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -38.114 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: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -679.383390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.383390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.383390 (E_RNA) where: Base-Base interactions energy: -356.589 where: short stacking energy: -152.529 Base-Backbone interact. energy: 0.580 local terms energy: -197.374652 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -28.455 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: 300 Temperature: 0.900000 Total energy: -1056.796046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.796046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.796046 (E_RNA) where: Base-Base interactions energy: -637.041 where: short stacking energy: -283.652 Base-Backbone interact. energy: -1.132 local terms energy: -283.622823 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -62.872 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -74.895 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: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1003.497657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.497657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.697657 (E_RNA) where: Base-Base interactions energy: -589.156 where: short stacking energy: -272.150 Base-Backbone interact. energy: -0.191 local terms energy: -277.350610 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -78.588 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: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -950.056057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.056057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.056057 (E_RNA) where: Base-Base interactions energy: -557.210 where: short stacking energy: -246.777 Base-Backbone interact. energy: -1.929 local terms energy: -255.917579 where: bonds (distance) C4'-P energy: -55.882 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -61.946 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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -900.427673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.427673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.227673 (E_RNA) where: Base-Base interactions energy: -507.621 where: short stacking energy: -216.393 Base-Backbone interact. energy: -0.365 local terms energy: -259.241165 where: bonds (distance) C4'-P energy: -62.239 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -55.928 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -56.069 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: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -836.708870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.708870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.108870 (E_RNA) where: Base-Base interactions energy: -505.899 where: short stacking energy: -210.442 Base-Backbone interact. energy: 0.074 local terms energy: -201.283863 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -44.182 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: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -817.871683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.871683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.871683 (E_RNA) where: Base-Base interactions energy: -458.494 where: short stacking energy: -200.765 Base-Backbone interact. energy: -0.500 local terms energy: -223.877593 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -52.952 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: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -836.345418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.345418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.945418 (E_RNA) where: Base-Base interactions energy: -470.705 where: short stacking energy: -202.604 Base-Backbone interact. energy: -0.833 local terms energy: -233.407647 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -48.954 tors. eta vs tors. theta energy: -52.468 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: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -840.815998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.815998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.015998 (E_RNA) where: Base-Base interactions energy: -503.428 where: short stacking energy: -202.452 Base-Backbone interact. energy: -1.122 local terms energy: -208.465351 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -39.775 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: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -751.304466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.304466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.104466 (E_RNA) where: Base-Base interactions energy: -409.951 where: short stacking energy: -177.651 Base-Backbone interact. energy: 0.371 local terms energy: -217.524674 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -40.368 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: 300 Temperature: 1.350000 Total energy: -724.515760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.515760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.515760 (E_RNA) where: Base-Base interactions energy: -403.564 where: short stacking energy: -168.513 Base-Backbone interact. energy: 0.986 local terms energy: -186.937936 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -38.454 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: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1060.341090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.341090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.941090 (E_RNA) where: Base-Base interactions energy: -651.753 where: short stacking energy: -264.681 Base-Backbone interact. energy: -1.183 local terms energy: -276.005873 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -46.254 tors. eta vs tors. theta energy: -74.306 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: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1010.144075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.144075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.144075 (E_RNA) where: Base-Base interactions energy: -590.163 where: short stacking energy: -269.267 Base-Backbone interact. energy: 2.573 local terms energy: -287.554092 where: bonds (distance) C4'-P energy: -58.149 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -75.531 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: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -952.880128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.880128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.280128 (E_RNA) where: Base-Base interactions energy: -570.678 where: short stacking energy: -251.318 Base-Backbone interact. energy: -0.657 local terms energy: -251.944761 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -68.314 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: 301 Temperature: 1.050000 Total energy: -907.169713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.169713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.169713 (E_RNA) where: Base-Base interactions energy: -524.154 where: short stacking energy: -227.399 Base-Backbone interact. energy: 0.072 local terms energy: -248.087805 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -55.154 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -60.515 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: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -844.430304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.430304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.430304 (E_RNA) where: Base-Base interactions energy: -490.675 where: short stacking energy: -210.019 Base-Backbone interact. energy: 0.289 local terms energy: -228.044286 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -44.847 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: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -824.050532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.050532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.050532 (E_RNA) where: Base-Base interactions energy: -454.617 where: short stacking energy: -193.735 Base-Backbone interact. energy: -0.500 local terms energy: -233.934122 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -50.885 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: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -787.148889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.148889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.148889 (E_RNA) where: Base-Base interactions energy: -441.181 where: short stacking energy: -191.362 Base-Backbone interact. energy: 0.384 local terms energy: -211.352114 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -45.871 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: 301 Temperature: 1.250000 Total energy: -795.790236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.790236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.790236 (E_RNA) where: Base-Base interactions energy: -477.626 where: short stacking energy: -181.596 Base-Backbone interact. energy: -0.240 local terms energy: -191.924535 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -35.903 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: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -698.854762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.854762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.454762 (E_RNA) where: Base-Base interactions energy: -429.141 where: short stacking energy: -166.396 Base-Backbone interact. energy: 0.445 local terms energy: -147.758341 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -20.833 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: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -711.482864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.482864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.482864 (E_RNA) where: Base-Base interactions energy: -391.507 where: short stacking energy: -151.850 Base-Backbone interact. energy: 1.429 local terms energy: -186.404966 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -36.024 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: 302 Temperature: 0.900000 Total energy: -1054.916236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.916236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.316236 (E_RNA) where: Base-Base interactions energy: -638.516 where: short stacking energy: -264.531 Base-Backbone interact. energy: -1.163 local terms energy: -285.636756 where: bonds (distance) C4'-P energy: -56.076 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -79.525 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: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -978.170615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.170615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.770615 (E_RNA) where: Base-Base interactions energy: -569.818 where: short stacking energy: -261.862 Base-Backbone interact. energy: -0.693 local terms energy: -276.260042 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -59.268 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -76.449 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: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -958.261116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.261116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.061116 (E_RNA) where: Base-Base interactions energy: -567.095 where: short stacking energy: -245.086 Base-Backbone interact. energy: -3.470 local terms energy: -254.496397 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -60.264 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -65.372 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: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -895.853305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.853305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.853305 (E_RNA) where: Base-Base interactions energy: -507.432 where: short stacking energy: -215.729 Base-Backbone interact. energy: -1.254 local terms energy: -252.167559 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -63.948 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: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -836.078310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.078310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.278310 (E_RNA) where: Base-Base interactions energy: -477.365 where: short stacking energy: -204.707 Base-Backbone interact. energy: -2.575 local terms energy: -228.337798 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -43.123 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: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -815.749209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.749209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.349209 (E_RNA) where: Base-Base interactions energy: -486.282 where: short stacking energy: -188.729 Base-Backbone interact. energy: -0.057 local terms energy: -198.010467 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -39.397 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: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -802.492500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.492500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.092500 (E_RNA) where: Base-Base interactions energy: -472.952 where: short stacking energy: -181.428 Base-Backbone interact. energy: 0.061 local terms energy: -198.201685 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -30.423 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: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -800.428264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.428264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.228264 (E_RNA) where: Base-Base interactions energy: -450.223 where: short stacking energy: -186.029 Base-Backbone interact. energy: 4.443 local terms energy: -221.448284 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -44.715 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: 302 Temperature: 1.300000 Total energy: -743.912754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.912754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.312754 (E_RNA) where: Base-Base interactions energy: -422.898 where: short stacking energy: -176.965 Base-Backbone interact. energy: -1.846 local terms energy: -189.568426 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -35.925 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: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -697.398863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.398863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.998863 (E_RNA) where: Base-Base interactions energy: -392.819 where: short stacking energy: -157.764 Base-Backbone interact. energy: -1.527 local terms energy: -180.653059 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1050.372105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.372105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.172105 (E_RNA) where: Base-Base interactions energy: -642.371 where: short stacking energy: -284.231 Base-Backbone interact. energy: -0.320 local terms energy: -274.481265 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -59.576 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -77.570 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: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -996.602588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.602588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.602588 (E_RNA) where: Base-Base interactions energy: -592.572 where: short stacking energy: -263.851 Base-Backbone interact. energy: -1.370 local terms energy: -267.661437 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -60.715 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -78.511 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: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -951.597821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.597821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.797821 (E_RNA) where: Base-Base interactions energy: -556.508 where: short stacking energy: -246.054 Base-Backbone interact. energy: -0.833 local terms energy: -257.457568 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -68.103 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: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -878.477228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.477228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.077228 (E_RNA) where: Base-Base interactions energy: -520.618 where: short stacking energy: -223.381 Base-Backbone interact. energy: -0.580 local terms energy: -225.879233 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -53.990 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: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -854.750232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.750232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.550232 (E_RNA) where: Base-Base interactions energy: -486.746 where: short stacking energy: -228.337 Base-Backbone interact. energy: -0.965 local terms energy: -233.839674 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -54.820 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: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -805.461712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.461712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.261712 (E_RNA) where: Base-Base interactions energy: -477.024 where: short stacking energy: -191.347 Base-Backbone interact. energy: -0.952 local terms energy: -203.285001 where: bonds (distance) C4'-P energy: -53.003 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -40.831 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: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -823.827254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.827254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.227254 (E_RNA) where: Base-Base interactions energy: -475.135 where: short stacking energy: -193.633 Base-Backbone interact. energy: -0.412 local terms energy: -218.679588 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -38.000 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: 303 Temperature: 1.250000 Total energy: -775.016808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.016808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.816808 (E_RNA) where: Base-Base interactions energy: -428.905 where: short stacking energy: -179.405 Base-Backbone interact. energy: -0.575 local terms energy: -212.336583 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -40.658 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: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -804.443820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.443820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.843820 (E_RNA) where: Base-Base interactions energy: -438.263 where: short stacking energy: -190.995 Base-Backbone interact. energy: -0.934 local terms energy: -235.647067 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -41.853 tors. eta vs tors. theta energy: -45.331 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: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -715.768320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.768320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.968320 (E_RNA) where: Base-Base interactions energy: -395.803 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.320 local terms energy: -191.845089 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -58.854 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -32.300 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: 304 Temperature: 0.900000 Total energy: -1036.230084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.230084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.230084 (E_RNA) where: Base-Base interactions energy: -605.509 where: short stacking energy: -273.553 Base-Backbone interact. energy: -0.874 local terms energy: -294.847636 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -58.927 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -46.438 tors. eta vs tors. theta energy: -84.138 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: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -986.953365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.953365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.953365 (E_RNA) where: Base-Base interactions energy: -564.219 where: short stacking energy: -256.339 Base-Backbone interact. energy: -0.186 local terms energy: -287.548646 where: bonds (distance) C4'-P energy: -58.984 bonds (distance) P-C4' energy: -59.552 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -74.334 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -947.773803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.773803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.973803 (E_RNA) where: Base-Base interactions energy: -559.799 where: short stacking energy: -225.398 Base-Backbone interact. energy: 0.827 local terms energy: -252.002023 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -60.218 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: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -886.069241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.069241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.869241 (E_RNA) where: Base-Base interactions energy: -518.136 where: short stacking energy: -223.973 Base-Backbone interact. energy: -0.855 local terms energy: -233.878461 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -52.835 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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -876.674090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.674090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.874090 (E_RNA) where: Base-Base interactions energy: -489.865 where: short stacking energy: -221.196 Base-Backbone interact. energy: -0.278 local terms energy: -249.731435 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -62.544 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: 304 Temperature: 1.150000 Total energy: -828.315886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.315886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.115886 (E_RNA) where: Base-Base interactions energy: -496.137 where: short stacking energy: -203.654 Base-Backbone interact. energy: 1.002 local terms energy: -208.981194 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -41.137 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: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -804.127547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.127547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.327547 (E_RNA) where: Base-Base interactions energy: -449.357 where: short stacking energy: -185.056 Base-Backbone interact. energy: -0.526 local terms energy: -226.444853 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -42.182 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: 304 Temperature: 1.250000 Total energy: -748.617814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.617814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.417814 (E_RNA) where: Base-Base interactions energy: -426.643 where: short stacking energy: -171.737 Base-Backbone interact. energy: -0.968 local terms energy: -187.806916 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -38.848 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: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -769.657279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.657279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.657279 (E_RNA) where: Base-Base interactions energy: -419.247 where: short stacking energy: -174.632 Base-Backbone interact. energy: -0.269 local terms energy: -215.141920 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -44.704 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: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -693.402882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.402882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.202882 (E_RNA) where: Base-Base interactions energy: -387.993 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.052 local terms energy: -172.157795 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -20.370 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: 305 Temperature: 0.900000 Total energy: -1037.466138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.466138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.666138 (E_RNA) where: Base-Base interactions energy: -617.585 where: short stacking energy: -273.120 Base-Backbone interact. energy: -1.561 local terms energy: -281.519710 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -77.441 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: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -953.362257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.362257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.162257 (E_RNA) where: Base-Base interactions energy: -558.794 where: short stacking energy: -249.165 Base-Backbone interact. energy: -2.290 local terms energy: -259.079133 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -57.790 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -66.683 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: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -949.429917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.429917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.629917 (E_RNA) where: Base-Base interactions energy: -552.621 where: short stacking energy: -244.109 Base-Backbone interact. energy: -0.929 local terms energy: -259.079485 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -54.722 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -68.071 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: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -898.612080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.612080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.812080 (E_RNA) where: Base-Base interactions energy: -513.304 where: short stacking energy: -231.450 Base-Backbone interact. energy: 1.498 local terms energy: -250.006308 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -55.380 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -57.297 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: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -874.177223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.177223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.977223 (E_RNA) where: Base-Base interactions energy: -512.258 where: short stacking energy: -211.038 Base-Backbone interact. energy: -0.978 local terms energy: -227.741557 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -42.829 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: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -825.750907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.750907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.150907 (E_RNA) where: Base-Base interactions energy: -469.866 where: short stacking energy: -194.110 Base-Backbone interact. energy: 0.266 local terms energy: -226.551527 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -40.679 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: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -810.158962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.158962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.758962 (E_RNA) where: Base-Base interactions energy: -487.979 where: short stacking energy: -187.109 Base-Backbone interact. energy: 2.254 local terms energy: -202.033448 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -804.189160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.189160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.189160 (E_RNA) where: Base-Base interactions energy: -456.975 where: short stacking energy: -199.309 Base-Backbone interact. energy: -1.449 local terms energy: -210.765395 where: bonds (distance) C4'-P energy: -48.803 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -44.486 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: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -753.193383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.193383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.993383 (E_RNA) where: Base-Base interactions energy: -421.416 where: short stacking energy: -179.280 Base-Backbone interact. energy: -0.466 local terms energy: -198.111048 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -45.354 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: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -713.833476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.833476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.033476 (E_RNA) where: Base-Base interactions energy: -404.085 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.599 local terms energy: -190.349878 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -31.098 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: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1034.806411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.806411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.006411 (E_RNA) where: Base-Base interactions energy: -613.714 where: short stacking energy: -277.524 Base-Backbone interact. energy: -0.701 local terms energy: -283.591787 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -81.860 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: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -936.801678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.801678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.001678 (E_RNA) where: Base-Base interactions energy: -555.087 where: short stacking energy: -242.865 Base-Backbone interact. energy: -1.517 local terms energy: -243.397316 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -55.490 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: 306 Temperature: 1.000000 Total energy: -919.460969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.460969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.660969 (E_RNA) where: Base-Base interactions energy: -523.628 where: short stacking energy: -242.069 Base-Backbone interact. energy: -0.295 local terms energy: -258.738047 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -63.877 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: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -903.097911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.097911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.297911 (E_RNA) where: Base-Base interactions energy: -498.771 where: short stacking energy: -224.645 Base-Backbone interact. energy: -2.211 local terms energy: -265.315752 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -62.278 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -57.343 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: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -839.184747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.184747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.584747 (E_RNA) where: Base-Base interactions energy: -487.537 where: short stacking energy: -204.093 Base-Backbone interact. energy: -0.479 local terms energy: -221.568529 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -40.325 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: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -835.864914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.864914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.864914 (E_RNA) where: Base-Base interactions energy: -479.162 where: short stacking energy: -190.950 Base-Backbone interact. energy: -0.488 local terms energy: -221.215065 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -41.081 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: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -858.294158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.294158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.094158 (E_RNA) where: Base-Base interactions energy: -485.041 where: short stacking energy: -219.484 Base-Backbone interact. energy: -0.042 local terms energy: -240.011186 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -56.524 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: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -796.071303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.071303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.271303 (E_RNA) where: Base-Base interactions energy: -472.490 where: short stacking energy: -187.952 Base-Backbone interact. energy: -2.110 local terms energy: -193.671004 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -40.031 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: 306 Temperature: 1.300000 Total energy: -752.925925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.925925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.925925 (E_RNA) where: Base-Base interactions energy: -416.793 where: short stacking energy: -173.946 Base-Backbone interact. energy: -1.395 local terms energy: -199.737469 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -33.927 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: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -708.836436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.836436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.836436 (E_RNA) where: Base-Base interactions energy: -405.517 where: short stacking energy: -166.791 Base-Backbone interact. energy: 2.027 local terms energy: -179.346544 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -29.950 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: 307 Temperature: 0.900000 Total energy: -1050.042200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.042200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.042200 (E_RNA) where: Base-Base interactions energy: -629.547 where: short stacking energy: -274.240 Base-Backbone interact. energy: -0.677 local terms energy: -284.818243 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -76.906 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: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -964.280806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.280806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.480806 (E_RNA) where: Base-Base interactions energy: -549.940 where: short stacking energy: -241.323 Base-Backbone interact. energy: -1.623 local terms energy: -275.917776 where: bonds (distance) C4'-P energy: -56.430 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -43.442 tors. eta vs tors. theta energy: -66.793 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: 307 Temperature: 1.000000 Total energy: -936.005067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.005067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.005067 (E_RNA) where: Base-Base interactions energy: -521.682 where: short stacking energy: -238.811 Base-Backbone interact. energy: -1.777 local terms energy: -277.546081 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -60.448 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -69.597 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: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -892.836569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.836569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.836569 (E_RNA) where: Base-Base interactions energy: -516.089 where: short stacking energy: -212.313 Base-Backbone interact. energy: -0.144 local terms energy: -241.603200 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -58.181 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: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -840.210085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.210085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.810085 (E_RNA) where: Base-Base interactions energy: -478.391 where: short stacking energy: -204.494 Base-Backbone interact. energy: -0.323 local terms energy: -230.095916 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -43.990 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: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -855.499923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.499923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.499923 (E_RNA) where: Base-Base interactions energy: -492.117 where: short stacking energy: -207.824 Base-Backbone interact. energy: -0.816 local terms energy: -227.566616 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -50.969 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: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -834.568869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.568869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.568869 (E_RNA) where: Base-Base interactions energy: -486.296 where: short stacking energy: -192.829 Base-Backbone interact. energy: -0.050 local terms energy: -213.222729 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -36.183 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: 307 Temperature: 1.250000 Total energy: -745.487692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.487692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.887692 (E_RNA) where: Base-Base interactions energy: -407.978 where: short stacking energy: -175.750 Base-Backbone interact. energy: -0.331 local terms energy: -207.579318 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -45.746 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: 307 Temperature: 1.300000 Total energy: -748.389583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.389583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.189583 (E_RNA) where: Base-Base interactions energy: -429.922 where: short stacking energy: -176.380 Base-Backbone interact. energy: -0.705 local terms energy: -184.563357 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -35.010 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: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -708.332084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.332084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.532084 (E_RNA) where: Base-Base interactions energy: -390.233 where: short stacking energy: -150.587 Base-Backbone interact. energy: -1.377 local terms energy: -188.923003 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -32.161 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: 308 Temperature: 0.900000 Total energy: -1053.522303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.522303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.722303 (E_RNA) where: Base-Base interactions energy: -630.337 where: short stacking energy: -271.645 Base-Backbone interact. energy: 0.883 local terms energy: -287.268417 where: bonds (distance) C4'-P energy: -59.651 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -77.375 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: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -988.576581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.576581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.776581 (E_RNA) where: Base-Base interactions energy: -588.620 where: short stacking energy: -251.592 Base-Backbone interact. energy: -0.537 local terms energy: -262.619346 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -67.369 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: 308 Temperature: 1.000000 Total energy: -903.178735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.178735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.178735 (E_RNA) where: Base-Base interactions energy: -521.427 where: short stacking energy: -236.375 Base-Backbone interact. energy: 0.259 local terms energy: -247.010205 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -68.147 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: 308 Temperature: 1.050000 Total energy: -938.456631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.456631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.656631 (E_RNA) where: Base-Base interactions energy: -549.514 where: short stacking energy: -261.924 Base-Backbone interact. energy: 1.107 local terms energy: -253.248840 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -79.633 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: 308 Temperature: 1.100000 Total energy: -862.727179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.727179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.727179 (E_RNA) where: Base-Base interactions energy: -498.363 where: short stacking energy: -221.736 Base-Backbone interact. energy: 2.513 local terms energy: -231.876980 where: bonds (distance) C4'-P energy: -50.573 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -56.358 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: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -840.746388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.746388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.746388 (E_RNA) where: Base-Base interactions energy: -490.491 where: short stacking energy: -208.469 Base-Backbone interact. energy: -0.411 local terms energy: -223.843807 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -51.684 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -47.921 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -819.421330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.421330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.421330 (E_RNA) where: Base-Base interactions energy: -473.424 where: short stacking energy: -183.211 Base-Backbone interact. energy: 1.924 local terms energy: -212.920463 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -39.908 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: 308 Temperature: 1.250000 Total energy: -736.876736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.876736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.276736 (E_RNA) where: Base-Base interactions energy: -417.416 where: short stacking energy: -182.859 Base-Backbone interact. energy: 2.285 local terms energy: -192.146204 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -31.782 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: 308 Temperature: 1.300000 Total energy: -760.860244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.860244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.860244 (E_RNA) where: Base-Base interactions energy: -409.496 where: short stacking energy: -151.546 Base-Backbone interact. energy: -1.329 local terms energy: -215.034986 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -39.094 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: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -727.693226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.693226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.893226 (E_RNA) where: Base-Base interactions energy: -401.468 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.382 local terms energy: -198.042615 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -35.174 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: 309 Temperature: 0.900000 Total energy: -1054.084880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.084880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.084880 (E_RNA) where: Base-Base interactions energy: -636.140 where: short stacking energy: -274.780 Base-Backbone interact. energy: -0.955 local terms energy: -281.990431 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -59.254 flat angles P-C4'-P energy: -44.059 tors. eta vs tors. theta energy: -77.203 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: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -965.727262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.727262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.927262 (E_RNA) where: Base-Base interactions energy: -559.379 where: short stacking energy: -253.667 Base-Backbone interact. energy: -1.141 local terms energy: -268.407184 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -58.879 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -68.373 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: 309 Temperature: 1.000000 Total energy: -912.999592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.999592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.999592 (E_RNA) where: Base-Base interactions energy: -529.920 where: short stacking energy: -239.517 Base-Backbone interact. energy: -0.339 local terms energy: -247.740752 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -62.721 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -56.861 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: 309 Temperature: 1.050000 Total energy: -920.825993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.825993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.025993 (E_RNA) where: Base-Base interactions energy: -529.820 where: short stacking energy: -248.130 Base-Backbone interact. energy: 0.041 local terms energy: -254.246759 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -60.665 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -62.795 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: 309 Temperature: 1.100000 Total energy: -885.301639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.301639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.301639 (E_RNA) where: Base-Base interactions energy: -494.267 where: short stacking energy: -222.208 Base-Backbone interact. energy: 1.179 local terms energy: -257.214273 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -60.466 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: 309 Temperature: 1.150000 Total energy: -834.049449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.049449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.849449 (E_RNA) where: Base-Base interactions energy: -485.088 where: short stacking energy: -198.132 Base-Backbone interact. energy: -0.500 local terms energy: -215.260983 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -43.216 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: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -830.199399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.199399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.599399 (E_RNA) where: Base-Base interactions energy: -490.549 where: short stacking energy: -204.686 Base-Backbone interact. energy: -1.220 local terms energy: -208.830431 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -37.698 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: 309 Temperature: 1.250000 Total energy: -781.606568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.606568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.406568 (E_RNA) where: Base-Base interactions energy: -418.442 where: short stacking energy: -194.045 Base-Backbone interact. energy: -1.323 local terms energy: -237.641909 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -50.552 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -52.624 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: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -716.615705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.615705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.015705 (E_RNA) where: Base-Base interactions energy: -379.594 where: short stacking energy: -150.296 Base-Backbone interact. energy: 0.719 local terms energy: -208.140727 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -28.319 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: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -725.249414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.249414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.849414 (E_RNA) where: Base-Base interactions energy: -421.903 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.900 local terms energy: -180.045975 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1067.625365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.625365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.825365 (E_RNA) where: Base-Base interactions energy: -641.445 where: short stacking energy: -285.848 Base-Backbone interact. energy: 0.263 local terms energy: -289.644215 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -62.690 flat angles P-C4'-P energy: -46.578 tors. eta vs tors. theta energy: -79.538 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: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -957.815795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.815795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.615795 (E_RNA) where: Base-Base interactions energy: -554.616 where: short stacking energy: -240.401 Base-Backbone interact. energy: -1.664 local terms energy: -268.335321 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -54.288 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -66.881 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: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -941.602768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.602768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.602768 (E_RNA) where: Base-Base interactions energy: -525.911 where: short stacking energy: -239.135 Base-Backbone interact. energy: -2.284 local terms energy: -278.408442 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -74.680 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: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -883.278161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.278161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.278161 (E_RNA) where: Base-Base interactions energy: -500.255 where: short stacking energy: -220.461 Base-Backbone interact. energy: -1.083 local terms energy: -246.940209 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -61.810 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: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -870.177662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.177662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.977662 (E_RNA) where: Base-Base interactions energy: -496.865 where: short stacking energy: -223.204 Base-Backbone interact. energy: 0.347 local terms energy: -240.459718 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -55.845 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: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -835.223567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.223567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.023567 (E_RNA) where: Base-Base interactions energy: -467.497 where: short stacking energy: -197.258 Base-Backbone interact. energy: 0.411 local terms energy: -234.936887 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -48.629 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: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -816.038880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.038880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.438880 (E_RNA) where: Base-Base interactions energy: -477.878 where: short stacking energy: -201.727 Base-Backbone interact. energy: -0.809 local terms energy: -207.751694 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -43.267 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: 310 Temperature: 1.250000 Total energy: -775.435639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.435639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.235639 (E_RNA) where: Base-Base interactions energy: -428.496 where: short stacking energy: -196.032 Base-Backbone interact. energy: -0.249 local terms energy: -213.490755 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -42.513 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: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -715.462384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.462384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.062384 (E_RNA) where: Base-Base interactions energy: -392.791 where: short stacking energy: -159.962 Base-Backbone interact. energy: 2.129 local terms energy: -193.400913 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -33.578 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: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -740.283085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.283085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.883085 (E_RNA) where: Base-Base interactions energy: -418.765 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.591 local terms energy: -198.526980 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1058.957236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.957236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.157236 (E_RNA) where: Base-Base interactions energy: -646.284 where: short stacking energy: -276.394 Base-Backbone interact. energy: 0.282 local terms energy: -276.155964 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -80.755 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: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -971.183195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.183195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.183195 (E_RNA) where: Base-Base interactions energy: -591.466 where: short stacking energy: -239.933 Base-Backbone interact. energy: -0.267 local terms energy: -244.449972 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -64.810 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: 311 Temperature: 1.000000 Total energy: -925.603079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.603079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.403079 (E_RNA) where: Base-Base interactions energy: -540.001 where: short stacking energy: -261.965 Base-Backbone interact. energy: -0.340 local terms energy: -252.062076 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -57.271 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -66.893 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: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -869.353584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.353584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.553584 (E_RNA) where: Base-Base interactions energy: -499.794 where: short stacking energy: -221.757 Base-Backbone interact. energy: 0.137 local terms energy: -232.896588 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -52.950 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: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -856.159858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.159858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.959858 (E_RNA) where: Base-Base interactions energy: -490.024 where: short stacking energy: -214.051 Base-Backbone interact. energy: -0.515 local terms energy: -232.420887 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -47.010 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: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -848.098499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.098499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.498499 (E_RNA) where: Base-Base interactions energy: -485.094 where: short stacking energy: -192.619 Base-Backbone interact. energy: 0.327 local terms energy: -233.731940 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -37.585 tors. eta vs tors. theta energy: -53.892 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: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -805.212818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.212818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.412818 (E_RNA) where: Base-Base interactions energy: -450.969 where: short stacking energy: -178.796 Base-Backbone interact. energy: 0.437 local terms energy: -217.880272 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -45.698 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: 311 Temperature: 1.250000 Total energy: -813.940160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.940160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.740160 (E_RNA) where: Base-Base interactions energy: -450.240 where: short stacking energy: -187.310 Base-Backbone interact. energy: -0.407 local terms energy: -230.093291 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -50.249 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: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -722.059011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.059011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.859011 (E_RNA) where: Base-Base interactions energy: -405.649 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.555 local terms energy: -182.655625 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -32.108 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: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -748.179348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.179348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.579348 (E_RNA) where: Base-Base interactions energy: -416.798 where: short stacking energy: -176.101 Base-Backbone interact. energy: 2.841 local terms energy: -204.622465 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -41.293 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: 312 Temperature: 0.900000 Total energy: -1068.911541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.911541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.911541 (E_RNA) where: Base-Base interactions energy: -636.463 where: short stacking energy: -282.612 Base-Backbone interact. energy: -1.325 local terms energy: -296.124110 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -57.406 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -80.467 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: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -980.532047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.532047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.532047 (E_RNA) where: Base-Base interactions energy: -580.869 where: short stacking energy: -261.034 Base-Backbone interact. energy: -1.581 local terms energy: -263.082587 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -57.519 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -66.387 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: 312 Temperature: 1.000000 Total energy: -931.850834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.850834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.250834 (E_RNA) where: Base-Base interactions energy: -552.564 where: short stacking energy: -249.901 Base-Backbone interact. energy: 1.242 local terms energy: -250.929063 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -67.243 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: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -902.450422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.450422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.450422 (E_RNA) where: Base-Base interactions energy: -522.898 where: short stacking energy: -239.964 Base-Backbone interact. energy: 1.132 local terms energy: -245.684490 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -60.839 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: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -863.400612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.400612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.600612 (E_RNA) where: Base-Base interactions energy: -484.755 where: short stacking energy: -198.457 Base-Backbone interact. energy: -1.683 local terms energy: -240.162869 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -58.825 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -44.417 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: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -838.973974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.973974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.773974 (E_RNA) where: Base-Base interactions energy: -476.493 where: short stacking energy: -220.754 Base-Backbone interact. energy: -0.917 local terms energy: -228.364094 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -48.807 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: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -812.202279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.202279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.002279 (E_RNA) where: Base-Base interactions energy: -454.255 where: short stacking energy: -203.654 Base-Backbone interact. energy: -0.767 local terms energy: -223.980799 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -46.117 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: 312 Temperature: 1.250000 Total energy: -793.671582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.671582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.671582 (E_RNA) where: Base-Base interactions energy: -443.325 where: short stacking energy: -183.843 Base-Backbone interact. energy: 3.692 local terms energy: -219.039061 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -38.421 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: 312 Temperature: 1.300000 Total energy: -718.612039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.612039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.812039 (E_RNA) where: Base-Base interactions energy: -400.188 where: short stacking energy: -160.555 Base-Backbone interact. energy: -0.692 local terms energy: -189.932405 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -30.735 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: 312 Temperature: 1.350000 Total energy: -710.163918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.163918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.363918 (E_RNA) where: Base-Base interactions energy: -377.228 where: short stacking energy: -144.420 Base-Backbone interact. energy: 4.128 local terms energy: -200.264413 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -28.823 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: 313 Temperature: 0.900000 Total energy: -1066.559666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.559666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.759666 (E_RNA) where: Base-Base interactions energy: -649.757 where: short stacking energy: -287.610 Base-Backbone interact. energy: -1.111 local terms energy: -278.892171 where: bonds (distance) C4'-P energy: -62.128 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -76.789 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: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -994.580006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.580006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.580006 (E_RNA) where: Base-Base interactions energy: -582.787 where: short stacking energy: -255.694 Base-Backbone interact. energy: -1.337 local terms energy: -275.456369 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -59.629 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -76.627 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: 313 Temperature: 1.000000 Total energy: -947.405209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.405209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.605209 (E_RNA) where: Base-Base interactions energy: -545.822 where: short stacking energy: -257.895 Base-Backbone interact. energy: -1.617 local terms energy: -263.166944 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -78.551 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: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -886.107901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.107901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.307901 (E_RNA) where: Base-Base interactions energy: -512.685 where: short stacking energy: -216.821 Base-Backbone interact. energy: 0.236 local terms energy: -236.859184 where: bonds (distance) C4'-P energy: -51.685 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -57.919 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: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -867.444213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.444213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.444213 (E_RNA) where: Base-Base interactions energy: -490.970 where: short stacking energy: -229.485 Base-Backbone interact. energy: -1.220 local terms energy: -240.254430 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -60.206 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: 313 Temperature: 1.150000 Total energy: -839.869484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.869484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.269484 (E_RNA) where: Base-Base interactions energy: -482.047 where: short stacking energy: -197.115 Base-Backbone interact. energy: -2.128 local terms energy: -226.094355 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -47.864 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: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -806.200149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.200149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.000149 (E_RNA) where: Base-Base interactions energy: -448.838 where: short stacking energy: -196.447 Base-Backbone interact. energy: 0.930 local terms energy: -225.092244 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -52.932 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: 313 Temperature: 1.250000 Total energy: -793.017260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.017260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.217260 (E_RNA) where: Base-Base interactions energy: -460.687 where: short stacking energy: -202.358 Base-Backbone interact. energy: 0.386 local terms energy: -204.916778 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -51.462 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: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -730.952126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.952126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.152126 (E_RNA) where: Base-Base interactions energy: -415.202 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.839 local terms energy: -187.111135 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -23.369 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: 313 Temperature: 1.350000 Total energy: -683.549101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.549101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.949101 (E_RNA) where: Base-Base interactions energy: -376.976 where: short stacking energy: -157.662 Base-Backbone interact. energy: 1.010 local terms energy: -186.982818 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1060.422359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.422359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.222359 (E_RNA) where: Base-Base interactions energy: -649.855 where: short stacking energy: -290.622 Base-Backbone interact. energy: 1.487 local terms energy: -278.854243 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -82.477 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: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -970.420142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.420142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.220142 (E_RNA) where: Base-Base interactions energy: -555.950 where: short stacking energy: -242.938 Base-Backbone interact. energy: -2.219 local terms energy: -279.051183 where: bonds (distance) C4'-P energy: -60.392 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -68.828 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: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -937.764535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.764535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.764535 (E_RNA) where: Base-Base interactions energy: -534.580 where: short stacking energy: -248.321 Base-Backbone interact. energy: -0.581 local terms energy: -267.604306 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -71.914 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: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -898.989534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.989534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.989534 (E_RNA) where: Base-Base interactions energy: -531.701 where: short stacking energy: -231.916 Base-Backbone interact. energy: -0.795 local terms energy: -231.493532 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -62.582 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: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -868.367881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.367881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.167881 (E_RNA) where: Base-Base interactions energy: -483.708 where: short stacking energy: -216.400 Base-Backbone interact. energy: -0.705 local terms energy: -250.755520 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -60.316 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -57.697 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: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -822.946423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.946423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.146423 (E_RNA) where: Base-Base interactions energy: -475.700 where: short stacking energy: -183.052 Base-Backbone interact. energy: 2.806 local terms energy: -213.252421 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -37.958 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: 314 Temperature: 1.200000 Total energy: -802.315497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.315497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.515497 (E_RNA) where: Base-Base interactions energy: -461.763 where: short stacking energy: -200.224 Base-Backbone interact. energy: -0.703 local terms energy: -203.050042 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -42.516 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: -783.420684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.420684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.220684 (E_RNA) where: Base-Base interactions energy: -441.161 where: short stacking energy: -189.278 Base-Backbone interact. energy: -1.666 local terms energy: -207.393277 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -49.859 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: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -753.355071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.355071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.155071 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -178.775 Base-Backbone interact. energy: -1.508 local terms energy: -196.375248 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -44.160 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: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -775.788115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.788115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.988115 (E_RNA) where: Base-Base interactions energy: -467.601 where: short stacking energy: -197.486 Base-Backbone interact. energy: -1.766 local terms energy: -178.621078 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -41.772 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: 315 Temperature: 0.900000 Total energy: -1057.725815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.725815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.525815 (E_RNA) where: Base-Base interactions energy: -646.259 where: short stacking energy: -271.879 Base-Backbone interact. energy: 2.988 local terms energy: -281.254445 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -56.729 flat angles C4'-P-C4' energy: -61.204 flat angles P-C4'-P energy: -44.312 tors. eta vs tors. theta energy: -73.683 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: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -973.320464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.320464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.320464 (E_RNA) where: Base-Base interactions energy: -562.776 where: short stacking energy: -258.556 Base-Backbone interact. energy: -1.673 local terms energy: -273.871703 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -63.759 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -69.597 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: 315 Temperature: 1.000000 Total energy: -928.786463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.786463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.786463 (E_RNA) where: Base-Base interactions energy: -548.381 where: short stacking energy: -248.752 Base-Backbone interact. energy: -0.970 local terms energy: -244.435385 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -46.016 tors. eta vs tors. theta energy: -65.626 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: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -905.580349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.580349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.580349 (E_RNA) where: Base-Base interactions energy: -523.180 where: short stacking energy: -222.763 Base-Backbone interact. energy: -1.068 local terms energy: -246.332813 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -55.912 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: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -849.271285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.271285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.071285 (E_RNA) where: Base-Base interactions energy: -479.884 where: short stacking energy: -214.250 Base-Backbone interact. energy: -0.591 local terms energy: -235.595690 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -58.086 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: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -864.720993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.720993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.920993 (E_RNA) where: Base-Base interactions energy: -502.212 where: short stacking energy: -210.872 Base-Backbone interact. energy: 0.323 local terms energy: -226.032326 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -48.098 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: 315 Temperature: 1.200000 Total energy: -809.596143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.596143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.396143 (E_RNA) where: Base-Base interactions energy: -459.826 where: short stacking energy: -203.086 Base-Backbone interact. energy: 2.235 local terms energy: -218.805475 where: bonds (distance) C4'-P energy: -51.403 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -40.350 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: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -768.049503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.049503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.249503 (E_RNA) where: Base-Base interactions energy: -418.848 where: short stacking energy: -176.066 Base-Backbone interact. energy: -1.713 local terms energy: -210.689024 where: bonds (distance) C4'-P energy: -58.322 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -25.676 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: 315 Temperature: 1.300000 Total energy: -760.597427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.597427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.597427 (E_RNA) where: Base-Base interactions energy: -433.056 where: short stacking energy: -177.322 Base-Backbone interact. energy: -0.502 local terms energy: -192.040004 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -35.298 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: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -769.148604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.148604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.148604 (E_RNA) where: Base-Base interactions energy: -445.510 where: short stacking energy: -172.879 Base-Backbone interact. energy: 3.388 local terms energy: -201.026977 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -37.124 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: 316 Temperature: 0.900000 Total energy: -1063.345551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.345551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.945551 (E_RNA) where: Base-Base interactions energy: -642.555 where: short stacking energy: -283.422 Base-Backbone interact. energy: -0.007 local terms energy: -289.383410 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -57.421 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -80.584 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: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -970.984167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.984167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.184167 (E_RNA) where: Base-Base interactions energy: -567.466 where: short stacking energy: -249.313 Base-Backbone interact. energy: -2.120 local terms energy: -264.598613 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -46.533 tors. eta vs tors. theta energy: -64.799 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: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -900.568178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.568178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.768178 (E_RNA) where: Base-Base interactions energy: -533.766 where: short stacking energy: -213.201 Base-Backbone interact. energy: -0.011 local terms energy: -229.991496 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -54.421 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: 316 Temperature: 1.050000 Total energy: -923.765253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.765253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.965253 (E_RNA) where: Base-Base interactions energy: -545.512 where: short stacking energy: -239.400 Base-Backbone interact. energy: 0.125 local terms energy: -241.577537 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -55.415 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -59.504 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: 316 Temperature: 1.100000 Total energy: -863.648662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.648662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.648662 (E_RNA) where: Base-Base interactions energy: -505.741 where: short stacking energy: -230.764 Base-Backbone interact. energy: 1.638 local terms energy: -224.545751 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -58.109 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: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -835.443990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.443990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.243990 (E_RNA) where: Base-Base interactions energy: -467.331 where: short stacking energy: -195.435 Base-Backbone interact. energy: -0.963 local terms energy: -233.950839 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -58.325 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -50.719 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: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -822.392986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.392986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.192986 (E_RNA) where: Base-Base interactions energy: -466.538 where: short stacking energy: -190.786 Base-Backbone interact. energy: 0.440 local terms energy: -223.094704 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -39.763 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: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -779.944118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.944118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.744118 (E_RNA) where: Base-Base interactions energy: -444.446 where: short stacking energy: -196.152 Base-Backbone interact. energy: -0.195 local terms energy: -202.103449 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -46.026 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: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -756.516284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.516284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.516284 (E_RNA) where: Base-Base interactions energy: -452.490 where: short stacking energy: -191.359 Base-Backbone interact. energy: 2.130 local terms energy: -180.156108 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -37.367 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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -723.013032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.013032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.213032 (E_RNA) where: Base-Base interactions energy: -401.966 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.944 local terms energy: -183.303003 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -31.114 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: 317 Temperature: 0.900000 Total energy: -1058.920241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.920241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.120241 (E_RNA) where: Base-Base interactions energy: -645.320 where: short stacking energy: -290.787 Base-Backbone interact. energy: -0.446 local terms energy: -276.354399 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -44.945 tors. eta vs tors. theta energy: -84.012 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: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -962.338553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.338553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.538553 (E_RNA) where: Base-Base interactions energy: -555.939 where: short stacking energy: -257.405 Base-Backbone interact. energy: -1.164 local terms energy: -268.435574 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -59.968 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -69.783 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: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -918.749542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.749542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.349542 (E_RNA) where: Base-Base interactions energy: -531.939 where: short stacking energy: -220.865 Base-Backbone interact. energy: -0.924 local terms energy: -254.487408 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -59.260 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: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -921.078561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.078561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.278561 (E_RNA) where: Base-Base interactions energy: -533.947 where: short stacking energy: -227.033 Base-Backbone interact. energy: -0.440 local terms energy: -249.891283 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -54.824 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -59.872 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: 317 Temperature: 1.100000 Total energy: -863.285093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.285093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.285093 (E_RNA) where: Base-Base interactions energy: -484.688 where: short stacking energy: -209.813 Base-Backbone interact. energy: -0.332 local terms energy: -243.265768 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -61.432 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -56.372 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: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -866.167946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.167946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.367946 (E_RNA) where: Base-Base interactions energy: -492.555 where: short stacking energy: -230.337 Base-Backbone interact. energy: 1.120 local terms energy: -237.933574 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -59.412 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: 317 Temperature: 1.200000 Total energy: -829.015001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.015001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.215001 (E_RNA) where: Base-Base interactions energy: -477.553 where: short stacking energy: -188.444 Base-Backbone interact. energy: 1.513 local terms energy: -216.175292 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -51.468 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: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -789.601367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.601367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.201367 (E_RNA) where: Base-Base interactions energy: -442.096 where: short stacking energy: -199.619 Base-Backbone interact. energy: 0.942 local terms energy: -217.046979 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -43.795 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: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -746.874516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.874516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.874516 (E_RNA) where: Base-Base interactions energy: -420.001 where: short stacking energy: -160.536 Base-Backbone interact. energy: -1.154 local terms energy: -199.719665 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -30.618 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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -731.979057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.979057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.779057 (E_RNA) where: Base-Base interactions energy: -400.832 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.579 local terms energy: -197.367698 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -56.153 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -31.506 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: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1045.605473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.605473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.805473 (E_RNA) where: Base-Base interactions energy: -634.966 where: short stacking energy: -281.346 Base-Backbone interact. energy: 0.007 local terms energy: -273.846719 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -78.987 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: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -956.795727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.795727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.995727 (E_RNA) where: Base-Base interactions energy: -573.873 where: short stacking energy: -254.732 Base-Backbone interact. energy: 0.065 local terms energy: -246.187157 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -61.350 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: 318 Temperature: 1.000000 Total energy: -965.586906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.586906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.786906 (E_RNA) where: Base-Base interactions energy: -568.722 where: short stacking energy: -258.116 Base-Backbone interact. energy: 0.219 local terms energy: -260.283936 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -74.031 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: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -889.164746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.164746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.964746 (E_RNA) where: Base-Base interactions energy: -513.766 where: short stacking energy: -229.043 Base-Backbone interact. energy: -0.107 local terms energy: -242.091291 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -59.521 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -64.355 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: 318 Temperature: 1.100000 Total energy: -855.095650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.095650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.095650 (E_RNA) where: Base-Base interactions energy: -482.061 where: short stacking energy: -222.624 Base-Backbone interact. energy: -0.873 local terms energy: -237.161223 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -57.396 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: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -854.893702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.893702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.093702 (E_RNA) where: Base-Base interactions energy: -488.917 where: short stacking energy: -214.835 Base-Backbone interact. energy: -0.334 local terms energy: -228.842737 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -50.665 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: 318 Temperature: 1.200000 Total energy: -830.235900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.235900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.435900 (E_RNA) where: Base-Base interactions energy: -481.484 where: short stacking energy: -195.902 Base-Backbone interact. energy: -1.605 local terms energy: -210.347247 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -38.129 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: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -776.642980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.642980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.642980 (E_RNA) where: Base-Base interactions energy: -439.047 where: short stacking energy: -196.272 Base-Backbone interact. energy: 1.128 local terms energy: -203.724074 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -55.014 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -42.237 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: 318 Temperature: 1.300000 Total energy: -738.967950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.967950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.167950 (E_RNA) where: Base-Base interactions energy: -431.883 where: short stacking energy: -162.947 Base-Backbone interact. energy: 0.744 local terms energy: -180.029346 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -40.235 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: 318 Temperature: 1.350000 Total energy: -752.597871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.597871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.597871 (E_RNA) where: Base-Base interactions energy: -418.747 where: short stacking energy: -190.621 Base-Backbone interact. energy: 0.299 local terms energy: -199.149591 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -37.495 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: 319 Temperature: 0.900000 Total energy: -1047.147734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.147734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.347734 (E_RNA) where: Base-Base interactions energy: -634.926 where: short stacking energy: -285.513 Base-Backbone interact. energy: -0.900 local terms energy: -274.522246 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -46.677 tors. eta vs tors. theta energy: -77.295 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: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -965.345439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.345439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.545439 (E_RNA) where: Base-Base interactions energy: -563.925 where: short stacking energy: -255.189 Base-Backbone interact. energy: -0.494 local terms energy: -264.125979 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -73.793 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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -943.460377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.460377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.660377 (E_RNA) where: Base-Base interactions energy: -550.542 where: short stacking energy: -228.243 Base-Backbone interact. energy: -2.532 local terms energy: -253.586672 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -59.355 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: 319 Temperature: 1.050000 Total energy: -891.982559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.982559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.782559 (E_RNA) where: Base-Base interactions energy: -498.935 where: short stacking energy: -227.471 Base-Backbone interact. energy: -1.016 local terms energy: -258.831705 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -47.022 tors. eta vs tors. theta energy: -60.331 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: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -857.927556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.927556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.927556 (E_RNA) where: Base-Base interactions energy: -478.768 where: short stacking energy: -199.778 Base-Backbone interact. energy: -0.142 local terms energy: -244.017251 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -54.980 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: 319 Temperature: 1.150000 Total energy: -864.375165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.375165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.175165 (E_RNA) where: Base-Base interactions energy: -485.585 where: short stacking energy: -208.548 Base-Backbone interact. energy: -0.371 local terms energy: -245.218391 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -60.346 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: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -834.823418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.823418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.223418 (E_RNA) where: Base-Base interactions energy: -463.382 where: short stacking energy: -201.768 Base-Backbone interact. energy: -0.786 local terms energy: -241.055218 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -53.989 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: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -795.148353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.148353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.948353 (E_RNA) where: Base-Base interactions energy: -452.301 where: short stacking energy: -196.994 Base-Backbone interact. energy: -0.521 local terms energy: -209.125957 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -48.120 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: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -741.383201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.383201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.783201 (E_RNA) where: Base-Base interactions energy: -406.725 where: short stacking energy: -163.837 Base-Backbone interact. energy: 0.976 local terms energy: -206.034662 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -31.280 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: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -752.106046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.106046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.306046 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.488 local terms energy: -198.387317 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -36.027 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: 320 Temperature: 0.900000 Total energy: -1037.158443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.158443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.358443 (E_RNA) where: Base-Base interactions energy: -616.337 where: short stacking energy: -273.244 Base-Backbone interact. energy: -0.244 local terms energy: -283.777430 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -80.832 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: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -980.820149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.820149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.020149 (E_RNA) where: Base-Base interactions energy: -587.460 where: short stacking energy: -249.246 Base-Backbone interact. energy: 1.587 local terms energy: -258.146933 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -67.465 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: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -954.489080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.489080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.489080 (E_RNA) where: Base-Base interactions energy: -555.707 where: short stacking energy: -253.767 Base-Backbone interact. energy: -0.513 local terms energy: -263.269651 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -73.389 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: 320 Temperature: 1.050000 Total energy: -889.515345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.515345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.515345 (E_RNA) where: Base-Base interactions energy: -492.972 where: short stacking energy: -225.710 Base-Backbone interact. energy: -0.378 local terms energy: -261.165405 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -63.652 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: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -861.475646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.475646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.275646 (E_RNA) where: Base-Base interactions energy: -485.444 where: short stacking energy: -229.053 Base-Backbone interact. energy: -0.507 local terms energy: -242.324521 where: bonds (distance) C4'-P energy: -52.247 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -51.999 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: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -828.536809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.536809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.536809 (E_RNA) where: Base-Base interactions energy: -466.873 where: short stacking energy: -197.213 Base-Backbone interact. energy: -0.371 local terms energy: -226.292893 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -48.108 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: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -838.759015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.759015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.959015 (E_RNA) where: Base-Base interactions energy: -466.291 where: short stacking energy: -203.112 Base-Backbone interact. energy: -0.844 local terms energy: -243.824066 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -52.825 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: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -802.033002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.033002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.033002 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -179.187 Base-Backbone interact. energy: -1.137 local terms energy: -225.764759 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -37.874 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: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -805.912688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.912688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.112688 (E_RNA) where: Base-Base interactions energy: -465.031 where: short stacking energy: -201.657 Base-Backbone interact. energy: -1.150 local terms energy: -202.931964 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -46.916 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: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -750.729325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.729325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.929325 (E_RNA) where: Base-Base interactions energy: -435.436 where: short stacking energy: -174.172 Base-Backbone interact. energy: -0.962 local terms energy: -186.531276 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -38.791 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: 321 Temperature: 0.900000 Total energy: -1046.188335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.188335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.388335 (E_RNA) where: Base-Base interactions energy: -628.435 where: short stacking energy: -269.759 Base-Backbone interact. energy: 0.235 local terms energy: -281.188368 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -62.399 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -74.590 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: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -992.944945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.944945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.944945 (E_RNA) where: Base-Base interactions energy: -603.832 where: short stacking energy: -274.554 Base-Backbone interact. energy: 0.171 local terms energy: -254.284352 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -71.504 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: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -932.664060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.664060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.464060 (E_RNA) where: Base-Base interactions energy: -553.920 where: short stacking energy: -223.123 Base-Backbone interact. energy: -1.430 local terms energy: -244.114146 where: bonds (distance) C4'-P energy: -54.879 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -57.309 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: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -865.865158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.865158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.665158 (E_RNA) where: Base-Base interactions energy: -480.989 where: short stacking energy: -208.317 Base-Backbone interact. energy: -1.144 local terms energy: -250.531588 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -58.365 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -52.962 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: 321 Temperature: 1.100000 Total energy: -873.468622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.468622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.268622 (E_RNA) where: Base-Base interactions energy: -498.672 where: short stacking energy: -220.287 Base-Backbone interact. energy: 1.710 local terms energy: -243.306633 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -58.856 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: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -843.902464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.902464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.702464 (E_RNA) where: Base-Base interactions energy: -483.352 where: short stacking energy: -208.390 Base-Backbone interact. energy: -0.035 local terms energy: -227.314939 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -45.175 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: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -810.286182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.286182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.086182 (E_RNA) where: Base-Base interactions energy: -469.055 where: short stacking energy: -196.615 Base-Backbone interact. energy: -0.493 local terms energy: -207.538522 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -39.698 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: 321 Temperature: 1.250000 Total energy: -795.842390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.842390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.442390 (E_RNA) where: Base-Base interactions energy: -445.056 where: short stacking energy: -187.460 Base-Backbone interact. energy: -0.396 local terms energy: -218.989961 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -45.235 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: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -770.990766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.990766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.590766 (E_RNA) where: Base-Base interactions energy: -438.854 where: short stacking energy: -185.338 Base-Backbone interact. energy: -0.448 local terms energy: -200.288098 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -54.660 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -36.452 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: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -700.940993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.940993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.140993 (E_RNA) where: Base-Base interactions energy: -390.295 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.997 local terms energy: -181.848703 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -29.042 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: 322 Temperature: 0.900000 Total energy: -1051.673640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.673640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.673640 (E_RNA) where: Base-Base interactions energy: -641.727 where: short stacking energy: -281.598 Base-Backbone interact. energy: -0.868 local terms energy: -274.078363 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -54.797 flat angles C4'-P-C4' energy: -61.102 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -73.967 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: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -975.652766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.652766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.452766 (E_RNA) where: Base-Base interactions energy: -576.267 where: short stacking energy: -256.985 Base-Backbone interact. energy: 0.127 local terms energy: -266.312352 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -56.357 flat angles C4'-P-C4' energy: -59.309 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -69.556 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: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -946.132241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.132241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.332241 (E_RNA) where: Base-Base interactions energy: -550.093 where: short stacking energy: -235.229 Base-Backbone interact. energy: -1.089 local terms energy: -258.150999 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -55.363 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -66.373 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: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -867.312835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.312835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.712835 (E_RNA) where: Base-Base interactions energy: -488.332 where: short stacking energy: -207.242 Base-Backbone interact. energy: 1.294 local terms energy: -250.674585 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -60.052 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -50.990 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: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -866.060729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.060729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.260729 (E_RNA) where: Base-Base interactions energy: -507.636 where: short stacking energy: -219.274 Base-Backbone interact. energy: -0.258 local terms energy: -221.366520 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -50.217 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: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -834.802817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.802817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.802817 (E_RNA) where: Base-Base interactions energy: -464.742 where: short stacking energy: -200.298 Base-Backbone interact. energy: -0.729 local terms energy: -234.332032 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -51.965 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: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -794.971797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.971797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.771797 (E_RNA) where: Base-Base interactions energy: -463.927 where: short stacking energy: -189.940 Base-Backbone interact. energy: -0.435 local terms energy: -197.409436 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -52.117 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: 322 Temperature: 1.250000 Total energy: -792.825460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.825460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.825460 (E_RNA) where: Base-Base interactions energy: -440.301 where: short stacking energy: -193.264 Base-Backbone interact. energy: -0.476 local terms energy: -217.048231 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -44.311 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: 322 Temperature: 1.300000 Total energy: -764.992768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.992768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.992768 (E_RNA) where: Base-Base interactions energy: -425.925 where: short stacking energy: -170.131 Base-Backbone interact. energy: 0.820 local terms energy: -204.888358 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -35.480 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: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -740.756914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.756914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.756914 (E_RNA) where: Base-Base interactions energy: -407.060 where: short stacking energy: -175.981 Base-Backbone interact. energy: -0.951 local terms energy: -197.746099 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -37.178 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: 323 Temperature: 0.900000 Total energy: -1056.198558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.198558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.198558 (E_RNA) where: Base-Base interactions energy: -649.683 where: short stacking energy: -282.571 Base-Backbone interact. energy: -0.922 local terms energy: -270.593176 where: bonds (distance) C4'-P energy: -55.521 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -75.755 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: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -997.412497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.412497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.412497 (E_RNA) where: Base-Base interactions energy: -608.522 where: short stacking energy: -271.806 Base-Backbone interact. energy: -0.054 local terms energy: -253.836662 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -59.272 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -68.903 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: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -954.896073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.896073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.696073 (E_RNA) where: Base-Base interactions energy: -567.493 where: short stacking energy: -261.775 Base-Backbone interact. energy: -2.891 local terms energy: -251.312018 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -69.581 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: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -878.678463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.678463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.678463 (E_RNA) where: Base-Base interactions energy: -506.216 where: short stacking energy: -226.146 Base-Backbone interact. energy: 0.538 local terms energy: -238.000137 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -55.325 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: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -848.731669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.731669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.531669 (E_RNA) where: Base-Base interactions energy: -483.087 where: short stacking energy: -219.094 Base-Backbone interact. energy: -0.865 local terms energy: -231.579123 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -58.573 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: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -845.961547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.961547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.761547 (E_RNA) where: Base-Base interactions energy: -476.765 where: short stacking energy: -225.411 Base-Backbone interact. energy: -2.256 local terms energy: -233.740662 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -60.554 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: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -778.564632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.564632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.364632 (E_RNA) where: Base-Base interactions energy: -443.789 where: short stacking energy: -191.769 Base-Backbone interact. energy: 0.396 local terms energy: -201.971613 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -34.296 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: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -795.177361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.177361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.177361 (E_RNA) where: Base-Base interactions energy: -440.106 where: short stacking energy: -184.454 Base-Backbone interact. energy: 0.133 local terms energy: -220.204153 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -51.481 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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -797.598610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.598610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.398610 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -194.038 Base-Backbone interact. energy: -0.186 local terms energy: -226.300479 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -52.283 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: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -688.726823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.726823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.126823 (E_RNA) where: Base-Base interactions energy: -377.248 where: short stacking energy: -155.216 Base-Backbone interact. energy: 0.042 local terms energy: -181.921053 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -25.077 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: 324 Temperature: 0.900000 Total energy: -1063.992655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.992655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.192655 (E_RNA) where: Base-Base interactions energy: -644.721 where: short stacking energy: -281.010 Base-Backbone interact. energy: -0.314 local terms energy: -282.157852 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -60.026 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -75.166 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: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -979.050543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.050543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.850543 (E_RNA) where: Base-Base interactions energy: -575.881 where: short stacking energy: -279.375 Base-Backbone interact. energy: -0.434 local terms energy: -269.535576 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -55.108 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -82.316 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: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -940.512856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.512856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.312856 (E_RNA) where: Base-Base interactions energy: -549.783 where: short stacking energy: -234.805 Base-Backbone interact. energy: -3.482 local terms energy: -254.048233 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -59.099 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: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -879.292411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.292411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.092411 (E_RNA) where: Base-Base interactions energy: -499.150 where: short stacking energy: -218.426 Base-Backbone interact. energy: 0.130 local terms energy: -247.072486 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -53.132 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: 324 Temperature: 1.100000 Total energy: -861.596901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.596901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.796901 (E_RNA) where: Base-Base interactions energy: -494.415 where: short stacking energy: -209.911 Base-Backbone interact. energy: -1.831 local terms energy: -228.550679 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -49.222 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: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -847.092914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.092914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.092914 (E_RNA) where: Base-Base interactions energy: -485.733 where: short stacking energy: -214.552 Base-Backbone interact. energy: -1.778 local terms energy: -224.581723 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -52.405 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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -821.120453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.120453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.120453 (E_RNA) where: Base-Base interactions energy: -458.653 where: short stacking energy: -202.785 Base-Backbone interact. energy: -0.605 local terms energy: -226.863037 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -49.662 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: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -775.031060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.031060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.031060 (E_RNA) where: Base-Base interactions energy: -432.724 where: short stacking energy: -182.158 Base-Backbone interact. energy: -1.461 local terms energy: -205.846235 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -36.303 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: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -798.278379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.278379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.478379 (E_RNA) where: Base-Base interactions energy: -437.614 where: short stacking energy: -194.818 Base-Backbone interact. energy: 0.101 local terms energy: -223.965675 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -58.741 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -52.280 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: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -729.726221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.726221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.726221 (E_RNA) where: Base-Base interactions energy: -402.272 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.949 local terms energy: -191.505416 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -37.290 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: 325 Temperature: 0.900000 Total energy: -1052.907477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.907477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.907477 (E_RNA) where: Base-Base interactions energy: -644.273 where: short stacking energy: -279.006 Base-Backbone interact. energy: -0.279 local terms energy: -273.355705 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -45.305 tors. eta vs tors. theta energy: -72.608 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: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -977.491412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.491412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.291412 (E_RNA) where: Base-Base interactions energy: -571.610 where: short stacking energy: -270.964 Base-Backbone interact. energy: 0.085 local terms energy: -272.766317 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -61.793 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -79.062 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: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -937.622003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.622003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.422003 (E_RNA) where: Base-Base interactions energy: -550.970 where: short stacking energy: -243.105 Base-Backbone interact. energy: 1.427 local terms energy: -254.879438 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -65.593 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: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -885.239567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.239567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.839567 (E_RNA) where: Base-Base interactions energy: -490.613 where: short stacking energy: -233.139 Base-Backbone interact. energy: -1.895 local terms energy: -261.332099 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -65.510 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: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -847.496222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.496222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.496222 (E_RNA) where: Base-Base interactions energy: -470.509 where: short stacking energy: -210.238 Base-Backbone interact. energy: -0.591 local terms energy: -241.396079 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -51.074 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: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -869.340164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.340164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.540164 (E_RNA) where: Base-Base interactions energy: -504.291 where: short stacking energy: -234.801 Base-Backbone interact. energy: 3.581 local terms energy: -231.829741 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -56.747 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: 325 Temperature: 1.200000 Total energy: -814.777688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.777688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.977688 (E_RNA) where: Base-Base interactions energy: -457.908 where: short stacking energy: -178.730 Base-Backbone interact. energy: -0.668 local terms energy: -219.401744 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -46.274 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: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -787.991519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.991519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.391519 (E_RNA) where: Base-Base interactions energy: -438.312 where: short stacking energy: -196.850 Base-Backbone interact. energy: 0.310 local terms energy: -220.389019 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -52.870 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: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -773.053303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.053303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.853303 (E_RNA) where: Base-Base interactions energy: -432.921 where: short stacking energy: -188.875 Base-Backbone interact. energy: -1.297 local terms energy: -205.635312 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -50.893 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: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -728.723884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.723884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.723884 (E_RNA) where: Base-Base interactions energy: -411.562 where: short stacking energy: -170.008 Base-Backbone interact. energy: 1.209 local terms energy: -183.371076 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -41.594 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: 326 Temperature: 0.900000 Total energy: -1024.483785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.483785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.683785 (E_RNA) where: Base-Base interactions energy: -612.847 where: short stacking energy: -274.900 Base-Backbone interact. energy: -0.360 local terms energy: -274.476875 where: bonds (distance) C4'-P energy: -53.079 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -68.449 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: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -980.236251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.236251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.436251 (E_RNA) where: Base-Base interactions energy: -568.039 where: short stacking energy: -259.115 Base-Backbone interact. energy: -0.258 local terms energy: -275.139251 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -77.078 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: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -930.104534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.104534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.104534 (E_RNA) where: Base-Base interactions energy: -538.568 where: short stacking energy: -243.408 Base-Backbone interact. energy: 0.096 local terms energy: -256.632394 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -66.575 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: 326 Temperature: 1.050000 Total energy: -869.100892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.100892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.900892 (E_RNA) where: Base-Base interactions energy: -481.296 where: short stacking energy: -203.921 Base-Backbone interact. energy: -0.679 local terms energy: -253.925319 where: bonds (distance) C4'-P energy: -54.055 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -52.048 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: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -849.286931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.286931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.286931 (E_RNA) where: Base-Base interactions energy: -489.064 where: short stacking energy: -207.235 Base-Backbone interact. energy: 0.509 local terms energy: -225.731981 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -46.388 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: 326 Temperature: 1.150000 Total energy: -835.677839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.677839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.277839 (E_RNA) where: Base-Base interactions energy: -469.935 where: short stacking energy: -205.956 Base-Backbone interact. energy: -0.025 local terms energy: -234.317629 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -53.012 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -53.493 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: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -797.413296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.413296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.613296 (E_RNA) where: Base-Base interactions energy: -463.228 where: short stacking energy: -186.717 Base-Backbone interact. energy: -0.351 local terms energy: -197.034007 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -40.839 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: 326 Temperature: 1.250000 Total energy: -785.730901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.730901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.530901 (E_RNA) where: Base-Base interactions energy: -449.499 where: short stacking energy: -204.408 Base-Backbone interact. energy: -0.320 local terms energy: -202.712055 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -47.007 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: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -730.704116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.704116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.904116 (E_RNA) where: Base-Base interactions energy: -404.417 where: short stacking energy: -162.878 Base-Backbone interact. energy: 0.066 local terms energy: -189.553465 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -38.441 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: 326 Temperature: 1.350000 Total energy: -763.495749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.495749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.095749 (E_RNA) where: Base-Base interactions energy: -417.730 where: short stacking energy: -190.165 Base-Backbone interact. energy: 1.145 local terms energy: -215.510717 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -47.197 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: 327 Temperature: 0.900000 Total energy: -1055.408450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.408450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.408450 (E_RNA) where: Base-Base interactions energy: -625.567 where: short stacking energy: -282.511 Base-Backbone interact. energy: -1.820 local terms energy: -293.021657 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -65.148 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -81.961 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: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -984.575789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.575789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.775789 (E_RNA) where: Base-Base interactions energy: -566.500 where: short stacking energy: -260.316 Base-Backbone interact. energy: 0.031 local terms energy: -281.307783 where: bonds (distance) C4'-P energy: -57.297 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -73.615 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: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -956.750473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.750473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.750473 (E_RNA) where: Base-Base interactions energy: -564.021 where: short stacking energy: -243.318 Base-Backbone interact. energy: -2.014 local terms energy: -255.715786 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -46.752 tors. eta vs tors. theta energy: -63.046 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: 327 Temperature: 1.050000 Total energy: -862.114737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.114737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.914737 (E_RNA) where: Base-Base interactions energy: -493.772 where: short stacking energy: -210.241 Base-Backbone interact. energy: -0.075 local terms energy: -235.067635 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -46.891 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: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -865.010590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.010590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.810590 (E_RNA) where: Base-Base interactions energy: -494.202 where: short stacking energy: -216.651 Base-Backbone interact. energy: -0.502 local terms energy: -237.107171 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -52.592 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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -838.918920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.918920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.118920 (E_RNA) where: Base-Base interactions energy: -489.522 where: short stacking energy: -203.476 Base-Backbone interact. energy: -0.187 local terms energy: -212.409690 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -52.011 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: 327 Temperature: 1.200000 Total energy: -802.197829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.197829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.997829 (E_RNA) where: Base-Base interactions energy: -465.045 where: short stacking energy: -193.914 Base-Backbone interact. energy: 1.734 local terms energy: -205.687453 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -52.102 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: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -756.912442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.912442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.712442 (E_RNA) where: Base-Base interactions energy: -422.714 where: short stacking energy: -185.907 Base-Backbone interact. energy: 1.093 local terms energy: -202.091705 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -41.573 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: 327 Temperature: 1.300000 Total energy: -753.157591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.157591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.957591 (E_RNA) where: Base-Base interactions energy: -416.112 where: short stacking energy: -186.866 Base-Backbone interact. energy: 0.176 local terms energy: -213.021349 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -41.500 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: 327 Temperature: 1.350000 Total energy: -747.126418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.126418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.326418 (E_RNA) where: Base-Base interactions energy: -404.025 where: short stacking energy: -165.586 Base-Backbone interact. energy: 0.896 local terms energy: -207.197170 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -39.077 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: 328 Temperature: 0.900000 Total energy: -1049.878029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.878029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.878029 (E_RNA) where: Base-Base interactions energy: -620.702 where: short stacking energy: -277.769 Base-Backbone interact. energy: -1.067 local terms energy: -293.108924 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -62.399 flat angles P-C4'-P energy: -43.966 tors. eta vs tors. theta energy: -79.461 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: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -970.780932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.780932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.780932 (E_RNA) where: Base-Base interactions energy: -574.315 where: short stacking energy: -263.125 Base-Backbone interact. energy: -0.368 local terms energy: -261.097820 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -80.218 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: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -943.409510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.409510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.609510 (E_RNA) where: Base-Base interactions energy: -556.181 where: short stacking energy: -249.129 Base-Backbone interact. energy: 0.780 local terms energy: -251.208741 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -64.217 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: 328 Temperature: 1.050000 Total energy: -875.154065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.154065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.154065 (E_RNA) where: Base-Base interactions energy: -498.335 where: short stacking energy: -227.307 Base-Backbone interact. energy: -0.564 local terms energy: -241.255337 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -56.337 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -59.107 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: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -851.272148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.272148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.872148 (E_RNA) where: Base-Base interactions energy: -488.710 where: short stacking energy: -206.289 Base-Backbone interact. energy: -1.884 local terms energy: -229.278088 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -43.727 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: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -846.463606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.463606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.463606 (E_RNA) where: Base-Base interactions energy: -475.613 where: short stacking energy: -216.367 Base-Backbone interact. energy: -0.970 local terms energy: -234.880528 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -58.233 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -57.499 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: 328 Temperature: 1.200000 Total energy: -794.575038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.575038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.975038 (E_RNA) where: Base-Base interactions energy: -445.460 where: short stacking energy: -201.183 Base-Backbone interact. energy: -1.081 local terms energy: -218.434504 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -49.935 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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -789.897096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.897096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.097096 (E_RNA) where: Base-Base interactions energy: -437.808 where: short stacking energy: -191.323 Base-Backbone interact. energy: -1.210 local terms energy: -214.079616 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -49.485 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: 328 Temperature: 1.300000 Total energy: -772.205074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.205074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.605074 (E_RNA) where: Base-Base interactions energy: -424.113 where: short stacking energy: -176.473 Base-Backbone interact. energy: -1.122 local terms energy: -217.369886 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -38.965 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: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -739.466266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.466266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.666266 (E_RNA) where: Base-Base interactions energy: -395.634 where: short stacking energy: -166.694 Base-Backbone interact. energy: -1.174 local terms energy: -205.857855 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -26.342 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: 329 Temperature: 0.900000 Total energy: -1066.909420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.909420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.709420 (E_RNA) where: Base-Base interactions energy: -633.752 where: short stacking energy: -274.516 Base-Backbone interact. energy: -1.135 local terms energy: -298.822491 where: bonds (distance) C4'-P energy: -60.305 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -63.591 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -76.634 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: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -995.855681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.855681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.055681 (E_RNA) where: Base-Base interactions energy: -587.678 where: short stacking energy: -277.812 Base-Backbone interact. energy: -0.710 local terms energy: -270.667479 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -60.756 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -74.209 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: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -924.433221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.433221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.833221 (E_RNA) where: Base-Base interactions energy: -551.604 where: short stacking energy: -233.409 Base-Backbone interact. energy: 1.711 local terms energy: -244.940346 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -62.767 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: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -864.417351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.417351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.217351 (E_RNA) where: Base-Base interactions energy: -501.580 where: short stacking energy: -205.694 Base-Backbone interact. energy: -1.033 local terms energy: -228.604417 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -48.947 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: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -847.063319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.063319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.263319 (E_RNA) where: Base-Base interactions energy: -481.547 where: short stacking energy: -216.155 Base-Backbone interact. energy: -1.452 local terms energy: -227.264642 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -53.438 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: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -841.076813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.076813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.076813 (E_RNA) where: Base-Base interactions energy: -474.354 where: short stacking energy: -219.598 Base-Backbone interact. energy: -0.175 local terms energy: -231.547684 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -55.350 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: 329 Temperature: 1.200000 Total energy: -812.547657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.547657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.347657 (E_RNA) where: Base-Base interactions energy: -457.058 where: short stacking energy: -203.059 Base-Backbone interact. energy: 3.665 local terms energy: -225.954370 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -49.343 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: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -787.768441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.768441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.368442 (E_RNA) where: Base-Base interactions energy: -439.983 where: short stacking energy: -191.110 Base-Backbone interact. energy: -0.066 local terms energy: -216.319436 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -46.787 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: 329 Temperature: 1.300000 Total energy: -761.940807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.940807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.540807 (E_RNA) where: Base-Base interactions energy: -415.988 where: short stacking energy: -176.546 Base-Backbone interact. energy: -0.263 local terms energy: -214.289805 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -39.015 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: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -772.725617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.725617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.725617 (E_RNA) where: Base-Base interactions energy: -409.386 where: short stacking energy: -174.348 Base-Backbone interact. energy: -0.626 local terms energy: -227.713413 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -44.351 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: 330 Temperature: 0.900000 Total energy: -1036.335210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.335210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.335210 (E_RNA) where: Base-Base interactions energy: -610.645 where: short stacking energy: -266.801 Base-Backbone interact. energy: -1.124 local terms energy: -289.566074 where: bonds (distance) C4'-P energy: -57.475 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -60.527 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -75.829 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: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -970.911129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.911129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.911129 (E_RNA) where: Base-Base interactions energy: -552.065 where: short stacking energy: -253.504 Base-Backbone interact. energy: -0.290 local terms energy: -283.555508 where: bonds (distance) C4'-P energy: -55.772 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -57.229 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -72.700 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -935.970296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.970296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.170296 (E_RNA) where: Base-Base interactions energy: -534.758 where: short stacking energy: -229.152 Base-Backbone interact. energy: -0.683 local terms energy: -263.729854 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -71.085 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: 330 Temperature: 1.050000 Total energy: -881.627469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.627469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.827469 (E_RNA) where: Base-Base interactions energy: -495.084 where: short stacking energy: -212.966 Base-Backbone interact. energy: 0.437 local terms energy: -250.181365 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -59.655 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -54.845 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: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -852.184751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.184751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.184751 (E_RNA) where: Base-Base interactions energy: -484.040 where: short stacking energy: -235.606 Base-Backbone interact. energy: 0.632 local terms energy: -233.776629 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -42.841 tors. eta vs tors. theta energy: -54.200 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: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -826.051100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.051100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.051100 (E_RNA) where: Base-Base interactions energy: -470.212 where: short stacking energy: -194.734 Base-Backbone interact. energy: -1.089 local terms energy: -219.750310 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -49.824 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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -829.000469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.000469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.000469 (E_RNA) where: Base-Base interactions energy: -467.532 where: short stacking energy: -202.070 Base-Backbone interact. energy: -0.302 local terms energy: -226.166018 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -49.841 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: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -789.453676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.453676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.253676 (E_RNA) where: Base-Base interactions energy: -431.120 where: short stacking energy: -193.472 Base-Backbone interact. energy: 1.794 local terms energy: -226.927426 where: bonds (distance) C4'-P energy: -51.156 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -42.957 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: 330 Temperature: 1.300000 Total energy: -784.809984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.809984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.009984 (E_RNA) where: Base-Base interactions energy: -454.459 where: short stacking energy: -198.942 Base-Backbone interact. energy: -1.735 local terms energy: -191.816543 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -46.932 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: 330 Temperature: 1.350000 Total energy: -732.516761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.516761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.516761 (E_RNA) where: Base-Base interactions energy: -421.497 where: short stacking energy: -176.648 Base-Backbone interact. energy: 6.966 local terms energy: -182.985522 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -29.753 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: 331 Temperature: 0.900000 Total energy: -1046.935398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.935398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.135398 (E_RNA) where: Base-Base interactions energy: -626.136 where: short stacking energy: -278.540 Base-Backbone interact. energy: -1.035 local terms energy: -282.964680 where: bonds (distance) C4'-P energy: -57.887 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -78.786 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: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -987.134862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.134862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.134862 (E_RNA) where: Base-Base interactions energy: -570.078 where: short stacking energy: -259.790 Base-Backbone interact. energy: -0.266 local terms energy: -281.791060 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -78.158 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: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -914.696339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.696339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.296339 (E_RNA) where: Base-Base interactions energy: -535.657 where: short stacking energy: -223.264 Base-Backbone interact. energy: -0.603 local terms energy: -247.036433 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -66.832 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: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -876.394980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.394980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.594980 (E_RNA) where: Base-Base interactions energy: -507.734 where: short stacking energy: -225.088 Base-Backbone interact. energy: -0.889 local terms energy: -230.972211 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -48.690 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: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -870.904872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.904872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.704872 (E_RNA) where: Base-Base interactions energy: -503.569 where: short stacking energy: -202.782 Base-Backbone interact. energy: -1.267 local terms energy: -232.868755 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -53.049 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -50.918 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: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -838.682891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.682891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.882891 (E_RNA) where: Base-Base interactions energy: -477.903 where: short stacking energy: -206.850 Base-Backbone interact. energy: -0.029 local terms energy: -223.950378 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -56.009 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: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -790.014676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.014676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.814676 (E_RNA) where: Base-Base interactions energy: -453.602 where: short stacking energy: -193.765 Base-Backbone interact. energy: 1.883 local terms energy: -205.096075 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -42.033 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: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -777.891324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.891324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.691324 (E_RNA) where: Base-Base interactions energy: -429.047 where: short stacking energy: -185.089 Base-Backbone interact. energy: -0.290 local terms energy: -224.354534 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -58.083 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -39.501 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: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -769.632038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.632038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.032038 (E_RNA) where: Base-Base interactions energy: -431.617 where: short stacking energy: -187.909 Base-Backbone interact. energy: -1.372 local terms energy: -207.043103 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -40.817 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: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -757.676985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.676985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.676985 (E_RNA) where: Base-Base interactions energy: -422.757 where: short stacking energy: -186.475 Base-Backbone interact. energy: -0.789 local terms energy: -199.131438 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -49.568 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: 332 Temperature: 0.900000 Total energy: -1061.027206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.027206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.227206 (E_RNA) where: Base-Base interactions energy: -643.416 where: short stacking energy: -273.332 Base-Backbone interact. energy: -1.200 local terms energy: -279.611173 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -58.479 flat angles P-C4'-P energy: -43.594 tors. eta vs tors. theta energy: -75.004 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: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1016.431854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.431854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.631854 (E_RNA) where: Base-Base interactions energy: -616.039 where: short stacking energy: -276.942 Base-Backbone interact. energy: 0.046 local terms energy: -263.638274 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -79.658 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: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -925.286574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.286574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.486574 (E_RNA) where: Base-Base interactions energy: -530.797 where: short stacking energy: -232.333 Base-Backbone interact. energy: -1.094 local terms energy: -256.595352 where: bonds (distance) C4'-P energy: -55.297 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -61.563 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: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -858.895501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.895501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.695501 (E_RNA) where: Base-Base interactions energy: -482.453 where: short stacking energy: -220.505 Base-Backbone interact. energy: -0.650 local terms energy: -242.592936 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -59.301 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: 332 Temperature: 1.100000 Total energy: -855.372521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.372521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.172521 (E_RNA) where: Base-Base interactions energy: -480.974 where: short stacking energy: -207.217 Base-Backbone interact. energy: -0.025 local terms energy: -241.173222 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -44.377 tors. eta vs tors. theta energy: -55.920 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: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -827.777783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.777783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.777783 (E_RNA) where: Base-Base interactions energy: -460.856 where: short stacking energy: -202.702 Base-Backbone interact. energy: 0.313 local terms energy: -232.234682 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -43.633 tors. eta vs tors. theta energy: -51.758 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: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -808.403542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.403542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.603542 (E_RNA) where: Base-Base interactions energy: -450.370 where: short stacking energy: -197.425 Base-Backbone interact. energy: -0.031 local terms energy: -221.202262 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -54.284 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: 332 Temperature: 1.250000 Total energy: -761.861628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.861628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.461628 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -179.352 Base-Backbone interact. energy: -1.000 local terms energy: -195.334281 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -39.148 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: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -783.299785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.299785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.299785 (E_RNA) where: Base-Base interactions energy: -447.389 where: short stacking energy: -183.889 Base-Backbone interact. energy: 0.750 local terms energy: -210.661198 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -46.428 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: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -752.652108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.652108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.852108 (E_RNA) where: Base-Base interactions energy: -422.388 where: short stacking energy: -177.480 Base-Backbone interact. energy: 1.063 local terms energy: -194.527015 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -35.080 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: 333 Temperature: 0.900000 Total energy: -1055.323255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.323255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.523255 (E_RNA) where: Base-Base interactions energy: -629.385 where: short stacking energy: -271.053 Base-Backbone interact. energy: -0.560 local terms energy: -288.577928 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -62.169 flat angles P-C4'-P energy: -46.168 tors. eta vs tors. theta energy: -79.774 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: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -995.089241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.089241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.089241 (E_RNA) where: Base-Base interactions energy: -588.538 where: short stacking energy: -278.331 Base-Backbone interact. energy: -1.639 local terms energy: -269.912498 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -78.270 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: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -948.676314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.676314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.876314 (E_RNA) where: Base-Base interactions energy: -549.039 where: short stacking energy: -247.107 Base-Backbone interact. energy: -1.156 local terms energy: -261.680995 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -66.427 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: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -866.344492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.344492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.944492 (E_RNA) where: Base-Base interactions energy: -485.738 where: short stacking energy: -214.322 Base-Backbone interact. energy: -1.871 local terms energy: -247.334927 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -52.300 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: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -887.502493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.502493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.302493 (E_RNA) where: Base-Base interactions energy: -511.077 where: short stacking energy: -217.174 Base-Backbone interact. energy: -0.832 local terms energy: -242.393240 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -56.087 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: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -846.374242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.374242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.174242 (E_RNA) where: Base-Base interactions energy: -487.960 where: short stacking energy: -209.040 Base-Backbone interact. energy: -1.938 local terms energy: -223.275698 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -54.409 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: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -812.003796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.003796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.003796 (E_RNA) where: Base-Base interactions energy: -448.909 where: short stacking energy: -193.260 Base-Backbone interact. energy: -1.048 local terms energy: -227.046857 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -44.162 tors. eta vs tors. theta energy: -44.723 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: 333 Temperature: 1.250000 Total energy: -806.461258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.461258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.261258 (E_RNA) where: Base-Base interactions energy: -452.576 where: short stacking energy: -214.534 Base-Backbone interact. energy: -0.552 local terms energy: -220.132741 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -61.094 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: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -767.584740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.584740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.784740 (E_RNA) where: Base-Base interactions energy: -447.370 where: short stacking energy: -185.200 Base-Backbone interact. energy: -0.506 local terms energy: -191.908845 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -35.301 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: 333 Temperature: 1.350000 Total energy: -744.219354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.219354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.819354 (E_RNA) where: Base-Base interactions energy: -416.422 where: short stacking energy: -174.920 Base-Backbone interact. energy: 1.422 local terms energy: -197.819761 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -41.059 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: 334 Temperature: 0.900000 Total energy: -1053.192148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.192148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.392148 (E_RNA) where: Base-Base interactions energy: -647.912 where: short stacking energy: -270.161 Base-Backbone interact. energy: -1.234 local terms energy: -267.246683 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -60.021 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -67.292 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: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -995.431466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.431466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.031466 (E_RNA) where: Base-Base interactions energy: -579.106 where: short stacking energy: -267.520 Base-Backbone interact. energy: -0.757 local terms energy: -284.168951 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -43.627 tors. eta vs tors. theta energy: -81.699 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: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -952.971827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.971827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.171827 (E_RNA) where: Base-Base interactions energy: -563.410 where: short stacking energy: -239.188 Base-Backbone interact. energy: -1.701 local terms energy: -251.060216 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -68.361 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: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -882.193672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.193672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.393672 (E_RNA) where: Base-Base interactions energy: -500.676 where: short stacking energy: -231.292 Base-Backbone interact. energy: 0.362 local terms energy: -245.079415 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -56.888 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: 334 Temperature: 1.100000 Total energy: -867.412392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.412392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.412392 (E_RNA) where: Base-Base interactions energy: -503.494 where: short stacking energy: -216.805 Base-Backbone interact. energy: 0.393 local terms energy: -229.311921 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -56.468 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: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -845.283657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.283657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.083657 (E_RNA) where: Base-Base interactions energy: -485.111 where: short stacking energy: -208.898 Base-Backbone interact. energy: 0.140 local terms energy: -227.112251 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -49.763 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: 334 Temperature: 1.200000 Total energy: -809.412423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.412423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.212423 (E_RNA) where: Base-Base interactions energy: -462.004 where: short stacking energy: -206.653 Base-Backbone interact. energy: -0.129 local terms energy: -214.079831 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -46.124 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: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -781.426191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.426191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.426191 (E_RNA) where: Base-Base interactions energy: -427.001 where: short stacking energy: -175.157 Base-Backbone interact. energy: -1.159 local terms energy: -218.266326 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -46.092 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: 334 Temperature: 1.300000 Total energy: -755.540565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.540565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.540565 (E_RNA) where: Base-Base interactions energy: -424.919 where: short stacking energy: -167.675 Base-Backbone interact. energy: -1.635 local terms energy: -193.986188 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -30.604 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: 334 Temperature: 1.350000 Total energy: -714.789860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.789860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.389860 (E_RNA) where: Base-Base interactions energy: -406.872 where: short stacking energy: -163.781 Base-Backbone interact. energy: 1.462 local terms energy: -177.979602 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -34.307 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: 335 Temperature: 0.900000 Total energy: -1044.476294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.476294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.676294 (E_RNA) where: Base-Base interactions energy: -637.845 where: short stacking energy: -272.849 Base-Backbone interact. energy: -1.623 local terms energy: -268.208019 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -73.579 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: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -999.507049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.507049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.307049 (E_RNA) where: Base-Base interactions energy: -571.654 where: short stacking energy: -266.225 Base-Backbone interact. energy: -0.695 local terms energy: -293.957994 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -66.608 flat angles P-C4'-P energy: -45.350 tors. eta vs tors. theta energy: -80.754 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: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -945.965341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.965341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.765341 (E_RNA) where: Base-Base interactions energy: -565.702 where: short stacking energy: -238.820 Base-Backbone interact. energy: -2.399 local terms energy: -244.664346 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -60.131 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: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -861.018642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.018642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.218642 (E_RNA) where: Base-Base interactions energy: -481.585 where: short stacking energy: -225.101 Base-Backbone interact. energy: -1.580 local terms energy: -241.053808 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -57.171 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: 335 Temperature: 1.100000 Total energy: -855.487057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.487057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.087057 (E_RNA) where: Base-Base interactions energy: -499.511 where: short stacking energy: -211.637 Base-Backbone interact. energy: -1.217 local terms energy: -223.359378 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -47.525 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: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -851.129416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.129416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.129416 (E_RNA) where: Base-Base interactions energy: -494.806 where: short stacking energy: -206.019 Base-Backbone interact. energy: 2.152 local terms energy: -223.476203 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -49.013 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: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -807.366828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.366828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.166828 (E_RNA) where: Base-Base interactions energy: -451.847 where: short stacking energy: -204.480 Base-Backbone interact. energy: 2.370 local terms energy: -233.689555 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -51.000 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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -802.278147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.278147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.078147 (E_RNA) where: Base-Base interactions energy: -447.769 where: short stacking energy: -183.682 Base-Backbone interact. energy: -1.982 local terms energy: -219.326543 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -54.819 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: 335 Temperature: 1.300000 Total energy: -780.504942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.504942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.504942 (E_RNA) where: Base-Base interactions energy: -434.359 where: short stacking energy: -189.759 Base-Backbone interact. energy: -1.393 local terms energy: -209.752914 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -46.575 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: 335 Temperature: 1.350000 Total energy: -763.667943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.667943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.067943 (E_RNA) where: Base-Base interactions energy: -441.282 where: short stacking energy: -194.237 Base-Backbone interact. energy: 3.842 local terms energy: -196.628333 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -44.995 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: 336 Temperature: 0.900000 Total energy: -1030.031801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.031801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.231801 (E_RNA) where: Base-Base interactions energy: -623.512 where: short stacking energy: -263.563 Base-Backbone interact. energy: -1.088 local terms energy: -268.631972 where: bonds (distance) C4'-P energy: -55.097 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -62.101 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: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -982.092343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.092343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.092343 (E_RNA) where: Base-Base interactions energy: -577.751 where: short stacking energy: -258.567 Base-Backbone interact. energy: -2.936 local terms energy: -266.406107 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -66.830 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: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -946.511144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.511144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.111144 (E_RNA) where: Base-Base interactions energy: -556.787 where: short stacking energy: -240.453 Base-Backbone interact. energy: -1.174 local terms energy: -257.150844 where: bonds (distance) C4'-P energy: -52.853 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -61.851 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -58.351 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: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -834.722896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.722896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.722896 (E_RNA) where: Base-Base interactions energy: -466.856 where: short stacking energy: -208.386 Base-Backbone interact. energy: -0.420 local terms energy: -232.446506 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -56.796 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -39.565 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: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -883.261804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.261804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.861804 (E_RNA) where: Base-Base interactions energy: -501.740 where: short stacking energy: -217.444 Base-Backbone interact. energy: -0.325 local terms energy: -249.796701 where: bonds (distance) C4'-P energy: -59.973 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -55.284 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -52.656 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: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -853.954409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.954409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.154409 (E_RNA) where: Base-Base interactions energy: -486.325 where: short stacking energy: -203.338 Base-Backbone interact. energy: -1.353 local terms energy: -229.476901 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -52.616 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: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -827.528043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.528043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.728043 (E_RNA) where: Base-Base interactions energy: -476.061 where: short stacking energy: -203.448 Base-Backbone interact. energy: -0.313 local terms energy: -214.353942 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -55.225 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -44.839 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: 336 Temperature: 1.250000 Total energy: -830.247003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.247003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.447003 (E_RNA) where: Base-Base interactions energy: -469.860 where: short stacking energy: -200.558 Base-Backbone interact. energy: 0.080 local terms energy: -223.666808 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -52.382 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: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -796.469969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.469969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.269969 (E_RNA) where: Base-Base interactions energy: -450.704 where: short stacking energy: -200.109 Base-Backbone interact. energy: -0.228 local terms energy: -212.338245 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -46.441 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: 336 Temperature: 1.350000 Total energy: -711.564203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.564203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.364203 (E_RNA) where: Base-Base interactions energy: -394.693 where: short stacking energy: -154.665 Base-Backbone interact. energy: -1.115 local terms energy: -191.556479 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -27.591 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: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1030.393954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.393954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.593954 (E_RNA) where: Base-Base interactions energy: -602.580 where: short stacking energy: -256.958 Base-Backbone interact. energy: -1.458 local terms energy: -289.556320 where: bonds (distance) C4'-P energy: -56.529 bonds (distance) P-C4' energy: -59.906 flat angles C4'-P-C4' energy: -61.231 flat angles P-C4'-P energy: -43.685 tors. eta vs tors. theta energy: -68.205 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: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -973.014370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.014370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.814370 (E_RNA) where: Base-Base interactions energy: -570.507 where: short stacking energy: -261.264 Base-Backbone interact. energy: 1.675 local terms energy: -270.981651 where: bonds (distance) C4'-P energy: -57.514 bonds (distance) P-C4' energy: -53.329 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -70.280 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: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -971.880293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.880293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.880293 (E_RNA) where: Base-Base interactions energy: -576.876 where: short stacking energy: -253.302 Base-Backbone interact. energy: -1.954 local terms energy: -258.050540 where: bonds (distance) C4'-P energy: -54.072 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -59.713 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: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -881.464638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.464638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.664638 (E_RNA) where: Base-Base interactions energy: -493.604 where: short stacking energy: -227.110 Base-Backbone interact. energy: -0.861 local terms energy: -250.200227 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -67.354 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: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -875.380024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.380024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.380024 (E_RNA) where: Base-Base interactions energy: -507.490 where: short stacking energy: -230.931 Base-Backbone interact. energy: -1.375 local terms energy: -231.514420 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -64.146 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: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -858.074040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.074040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.074040 (E_RNA) where: Base-Base interactions energy: -499.096 where: short stacking energy: -212.021 Base-Backbone interact. energy: -0.960 local terms energy: -223.018803 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -53.211 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: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -809.110455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.110455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.310455 (E_RNA) where: Base-Base interactions energy: -442.760 where: short stacking energy: -198.023 Base-Backbone interact. energy: 1.240 local terms energy: -230.790309 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -54.882 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: 337 Temperature: 1.250000 Total energy: -804.732920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.732920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.732920 (E_RNA) where: Base-Base interactions energy: -463.903 where: short stacking energy: -185.369 Base-Backbone interact. energy: 0.154 local terms energy: -205.983645 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -57.508 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -33.695 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: 337 Temperature: 1.300000 Total energy: -815.616722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.616722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.816722 (E_RNA) where: Base-Base interactions energy: -465.892 where: short stacking energy: -216.679 Base-Backbone interact. energy: -0.740 local terms energy: -212.184264 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -45.144 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: 337 Temperature: 1.350000 Total energy: -726.577982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.577982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.977982 (E_RNA) where: Base-Base interactions energy: -409.046 where: short stacking energy: -171.209 Base-Backbone interact. energy: 0.025 local terms energy: -187.956417 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -34.737 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: 338 Temperature: 0.900000 Total energy: -1047.807670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.807670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.007670 (E_RNA) where: Base-Base interactions energy: -641.765 where: short stacking energy: -274.263 Base-Backbone interact. energy: 0.105 local terms energy: -269.347762 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -58.566 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -72.358 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: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -980.227482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.227482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.227482 (E_RNA) where: Base-Base interactions energy: -564.916 where: short stacking energy: -251.636 Base-Backbone interact. energy: -0.422 local terms energy: -279.888992 where: bonds (distance) C4'-P energy: -53.700 bonds (distance) P-C4' energy: -55.728 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -66.901 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: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -972.116261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.116261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.316261 (E_RNA) where: Base-Base interactions energy: -562.549 where: short stacking energy: -237.139 Base-Backbone interact. energy: -1.016 local terms energy: -271.750551 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -60.133 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -44.832 tors. eta vs tors. theta energy: -69.084 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: 338 Temperature: 1.050000 Total energy: -894.877006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.877006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.077006 (E_RNA) where: Base-Base interactions energy: -506.515 where: short stacking energy: -231.118 Base-Backbone interact. energy: -1.070 local terms energy: -250.492494 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -66.739 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: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -876.728359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.728359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.528359 (E_RNA) where: Base-Base interactions energy: -488.831 where: short stacking energy: -221.751 Base-Backbone interact. energy: -0.913 local terms energy: -253.784230 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -67.404 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: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -867.509649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.509649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.509649 (E_RNA) where: Base-Base interactions energy: -500.261 where: short stacking energy: -208.728 Base-Backbone interact. energy: -0.428 local terms energy: -231.820887 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -62.724 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: 338 Temperature: 1.200000 Total energy: -809.617006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.617006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.817006 (E_RNA) where: Base-Base interactions energy: -456.782 where: short stacking energy: -206.214 Base-Backbone interact. energy: -0.420 local terms energy: -215.614450 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -47.105 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: -800.924181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.924181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.924181 (E_RNA) where: Base-Base interactions energy: -462.612 where: short stacking energy: -197.293 Base-Backbone interact. energy: -0.861 local terms energy: -202.450465 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -50.136 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: 338 Temperature: 1.300000 Total energy: -739.033077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.033077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.633077 (E_RNA) where: Base-Base interactions energy: -437.793 where: short stacking energy: -173.398 Base-Backbone interact. energy: -2.609 local terms energy: -167.231706 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -33.038 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: 338 Temperature: 1.350000 Total energy: -785.204912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.204912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.604912 (E_RNA) where: Base-Base interactions energy: -448.655 where: short stacking energy: -193.116 Base-Backbone interact. energy: -0.142 local terms energy: -206.808112 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -53.571 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: 339 Temperature: 0.900000 Total energy: -1048.104923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.104923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.104923 (E_RNA) where: Base-Base interactions energy: -633.215 where: short stacking energy: -277.518 Base-Backbone interact. energy: -0.216 local terms energy: -279.674362 where: bonds (distance) C4'-P energy: -53.685 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -64.445 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -75.206 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: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -976.596655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.596655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.596655 (E_RNA) where: Base-Base interactions energy: -574.704 where: short stacking energy: -239.042 Base-Backbone interact. energy: -3.244 local terms energy: -263.648879 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -44.449 tors. eta vs tors. theta energy: -63.978 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: 339 Temperature: 1.000000 Total energy: -951.747855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.747855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.547855 (E_RNA) where: Base-Base interactions energy: -561.959 where: short stacking energy: -246.708 Base-Backbone interact. energy: -1.069 local terms energy: -255.520452 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -66.667 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: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -898.506012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.506012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.506012 (E_RNA) where: Base-Base interactions energy: -513.304 where: short stacking energy: -233.051 Base-Backbone interact. energy: -0.652 local terms energy: -249.550123 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -59.290 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: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -858.842684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.842684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.042684 (E_RNA) where: Base-Base interactions energy: -493.655 where: short stacking energy: -208.787 Base-Backbone interact. energy: -0.193 local terms energy: -228.194793 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -51.133 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: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -878.279853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.279853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.079853 (E_RNA) where: Base-Base interactions energy: -497.974 where: short stacking energy: -230.021 Base-Backbone interact. energy: -0.262 local terms energy: -246.843744 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -64.845 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: 339 Temperature: 1.200000 Total energy: -759.782020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.782020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.582020 (E_RNA) where: Base-Base interactions energy: -427.595 where: short stacking energy: -189.680 Base-Backbone interact. energy: 0.533 local terms energy: -199.520007 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -46.816 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: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -817.416363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.416363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.416363 (E_RNA) where: Base-Base interactions energy: -466.252 where: short stacking energy: -193.344 Base-Backbone interact. energy: -0.266 local terms energy: -215.898021 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -52.380 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: 339 Temperature: 1.300000 Total energy: -753.974940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.974940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.574940 (E_RNA) where: Base-Base interactions energy: -424.232 where: short stacking energy: -173.993 Base-Backbone interact. energy: -1.477 local terms energy: -205.866014 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -777.335859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.335859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.535859 (E_RNA) where: Base-Base interactions energy: -432.038 where: short stacking energy: -189.513 Base-Backbone interact. energy: 0.582 local terms energy: -218.079847 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -44.010 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: 340 Temperature: 0.900000 Total energy: -1053.781840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.781840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.781840 (E_RNA) where: Base-Base interactions energy: -643.035 where: short stacking energy: -271.087 Base-Backbone interact. energy: -1.439 local terms energy: -274.308255 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -44.553 tors. eta vs tors. theta energy: -74.497 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: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1006.065466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.065466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.265466 (E_RNA) where: Base-Base interactions energy: -598.189 where: short stacking energy: -270.076 Base-Backbone interact. energy: -2.100 local terms energy: -268.976479 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -58.352 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -71.747 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: 340 Temperature: 1.000000 Total energy: -955.324042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.324042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.524042 (E_RNA) where: Base-Base interactions energy: -548.955 where: short stacking energy: -243.554 Base-Backbone interact. energy: -0.583 local terms energy: -268.985554 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -46.277 tors. eta vs tors. theta energy: -71.876 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: 340 Temperature: 1.050000 Total energy: -912.004117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.004117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.004117 (E_RNA) where: Base-Base interactions energy: -513.129 where: short stacking energy: -235.253 Base-Backbone interact. energy: -0.872 local terms energy: -263.002900 where: bonds (distance) C4'-P energy: -58.338 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -69.592 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: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -877.556903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.556903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.556903 (E_RNA) where: Base-Base interactions energy: -491.572 where: short stacking energy: -226.345 Base-Backbone interact. energy: 0.533 local terms energy: -251.518370 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -66.134 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: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -845.897669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.897669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.897669 (E_RNA) where: Base-Base interactions energy: -479.994 where: short stacking energy: -205.468 Base-Backbone interact. energy: -0.439 local terms energy: -230.465034 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -54.387 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: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -804.260020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.260020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.460020 (E_RNA) where: Base-Base interactions energy: -453.353 where: short stacking energy: -186.947 Base-Backbone interact. energy: -1.543 local terms energy: -221.564541 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -41.690 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: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -769.419263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.419263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.419263 (E_RNA) where: Base-Base interactions energy: -434.228 where: short stacking energy: -178.262 Base-Backbone interact. energy: -2.244 local terms energy: -197.947215 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -33.064 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: 340 Temperature: 1.300000 Total energy: -789.447528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.447528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.647528 (E_RNA) where: Base-Base interactions energy: -437.404 where: short stacking energy: -192.706 Base-Backbone interact. energy: 0.728 local terms energy: -224.971548 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -48.653 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: 340 Temperature: 1.350000 Total energy: -727.879508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.879508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.879508 (E_RNA) where: Base-Base interactions energy: -394.479 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.060 local terms energy: -207.341011 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -31.384 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: 341 Temperature: 0.900000 Total energy: -1053.929246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.929246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.729246 (E_RNA) where: Base-Base interactions energy: -630.334 where: short stacking energy: -276.292 Base-Backbone interact. energy: -0.190 local terms energy: -290.204888 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -50.847 tors. eta vs tors. theta energy: -76.065 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: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -990.446097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.446097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.446097 (E_RNA) where: Base-Base interactions energy: -577.806 where: short stacking energy: -255.278 Base-Backbone interact. energy: 0.302 local terms energy: -277.941923 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -41.320 tors. eta vs tors. theta energy: -73.845 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: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -962.156049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.156049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.756049 (E_RNA) where: Base-Base interactions energy: -568.433 where: short stacking energy: -230.541 Base-Backbone interact. energy: -1.311 local terms energy: -261.012200 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -64.398 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: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -900.590754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.590754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.390754 (E_RNA) where: Base-Base interactions energy: -512.667 where: short stacking energy: -235.071 Base-Backbone interact. energy: -1.198 local terms energy: -253.525680 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -61.373 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: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -852.950408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.950408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.950408 (E_RNA) where: Base-Base interactions energy: -499.321 where: short stacking energy: -228.532 Base-Backbone interact. energy: -0.535 local terms energy: -218.094306 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -56.567 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: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -855.181178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.181178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.981178 (E_RNA) where: Base-Base interactions energy: -484.758 where: short stacking energy: -215.436 Base-Backbone interact. energy: -1.307 local terms energy: -235.916181 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -59.247 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: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -828.504644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.504644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.504644 (E_RNA) where: Base-Base interactions energy: -468.311 where: short stacking energy: -192.390 Base-Backbone interact. energy: 0.228 local terms energy: -225.422525 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -45.977 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: 341 Temperature: 1.250000 Total energy: -784.632280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.632280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.632281 (E_RNA) where: Base-Base interactions energy: -455.202 where: short stacking energy: -183.596 Base-Backbone interact. energy: 0.647 local terms energy: -195.076806 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -42.784 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: 341 Temperature: 1.300000 Total energy: -764.399584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.399584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.199584 (E_RNA) where: Base-Base interactions energy: -439.898 where: short stacking energy: -185.447 Base-Backbone interact. energy: -1.102 local terms energy: -190.199546 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -40.766 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: 341 Temperature: 1.350000 Total energy: -744.976066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.976066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.976066 (E_RNA) where: Base-Base interactions energy: -426.671 where: short stacking energy: -182.109 Base-Backbone interact. energy: 2.506 local terms energy: -194.810676 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -34.862 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: 342 Temperature: 0.900000 Total energy: -1060.565141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.565141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.565141 (E_RNA) where: Base-Base interactions energy: -644.019 where: short stacking energy: -274.749 Base-Backbone interact. energy: -0.189 local terms energy: -281.357534 where: bonds (distance) C4'-P energy: -56.986 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -75.914 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: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1001.042960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.042960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.642960 (E_RNA) where: Base-Base interactions energy: -597.941 where: short stacking energy: -287.398 Base-Backbone interact. energy: -0.540 local terms energy: -271.161589 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -76.989 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: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -952.711304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.711304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.311304 (E_RNA) where: Base-Base interactions energy: -561.417 where: short stacking energy: -242.130 Base-Backbone interact. energy: 0.239 local terms energy: -260.133558 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -67.312 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: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -920.819123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.819123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.619123 (E_RNA) where: Base-Base interactions energy: -527.237 where: short stacking energy: -246.953 Base-Backbone interact. energy: -0.056 local terms energy: -260.325722 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -65.207 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: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -867.391230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.391230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.391230 (E_RNA) where: Base-Base interactions energy: -501.807 where: short stacking energy: -233.394 Base-Backbone interact. energy: -0.173 local terms energy: -230.411205 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -56.064 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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -861.141218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.141218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.341218 (E_RNA) where: Base-Base interactions energy: -502.171 where: short stacking energy: -220.460 Base-Backbone interact. energy: 2.733 local terms energy: -224.903071 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -57.118 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -59.153 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: 342 Temperature: 1.200000 Total energy: -814.120564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.120564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.120564 (E_RNA) where: Base-Base interactions energy: -452.939 where: short stacking energy: -188.415 Base-Backbone interact. energy: -1.584 local terms energy: -224.597988 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -53.654 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: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -806.782989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.782989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.782989 (E_RNA) where: Base-Base interactions energy: -456.715 where: short stacking energy: -205.912 Base-Backbone interact. energy: -0.767 local terms energy: -214.301124 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -48.491 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: 342 Temperature: 1.300000 Total energy: -764.050740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.050740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.250740 (E_RNA) where: Base-Base interactions energy: -423.937 where: short stacking energy: -176.876 Base-Backbone interact. energy: 2.235 local terms energy: -205.548382 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -44.892 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: 342 Temperature: 1.350000 Total energy: -706.608806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.608806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.808806 (E_RNA) where: Base-Base interactions energy: -413.700 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.347 local terms energy: -164.761338 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -29.268 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: 343 Temperature: 0.900000 Total energy: -1071.788038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.788038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.988038 (E_RNA) where: Base-Base interactions energy: -650.699 where: short stacking energy: -284.022 Base-Backbone interact. energy: -0.684 local terms energy: -283.604764 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -67.120 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -76.049 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: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1015.150479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.150479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.350479 (E_RNA) where: Base-Base interactions energy: -607.079 where: short stacking energy: -271.491 Base-Backbone interact. energy: -0.156 local terms energy: -271.116146 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -62.033 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -86.413 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: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -959.117866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.117866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.917866 (E_RNA) where: Base-Base interactions energy: -565.271 where: short stacking energy: -235.208 Base-Backbone interact. energy: 1.396 local terms energy: -262.042437 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -63.510 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: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -895.359742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.359742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.159742 (E_RNA) where: Base-Base interactions energy: -508.122 where: short stacking energy: -232.700 Base-Backbone interact. energy: 0.241 local terms energy: -254.278183 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -60.633 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: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -900.052235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.052235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.252235 (E_RNA) where: Base-Base interactions energy: -509.943 where: short stacking energy: -235.237 Base-Backbone interact. energy: -0.370 local terms energy: -252.939059 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -62.471 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: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -850.567682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.567682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.567682 (E_RNA) where: Base-Base interactions energy: -494.574 where: short stacking energy: -216.580 Base-Backbone interact. energy: -0.635 local terms energy: -220.358718 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -55.443 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -52.833 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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -858.470742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.470742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.470742 (E_RNA) where: Base-Base interactions energy: -501.578 where: short stacking energy: -211.582 Base-Backbone interact. energy: -0.605 local terms energy: -221.288015 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -59.449 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: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -817.129001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.129001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.729001 (E_RNA) where: Base-Base interactions energy: -465.941 where: short stacking energy: -190.577 Base-Backbone interact. energy: 1.813 local terms energy: -221.601294 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -44.411 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: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -780.861070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.861070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.061070 (E_RNA) where: Base-Base interactions energy: -439.765 where: short stacking energy: -194.186 Base-Backbone interact. energy: -0.792 local terms energy: -203.504165 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -45.321 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: 343 Temperature: 1.350000 Total energy: -716.264810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.264810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.464810 (E_RNA) where: Base-Base interactions energy: -403.784 where: short stacking energy: -160.414 Base-Backbone interact. energy: -1.241 local terms energy: -183.439533 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -33.381 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: -1049.617848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.617848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.617848 (E_RNA) where: Base-Base interactions energy: -630.821 where: short stacking energy: -269.307 Base-Backbone interact. energy: -0.989 local terms energy: -282.807454 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -58.135 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -72.204 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: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -991.113483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.113483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.313483 (E_RNA) where: Base-Base interactions energy: -574.447 where: short stacking energy: -267.329 Base-Backbone interact. energy: -0.774 local terms energy: -279.093158 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -55.995 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -83.279 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: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -948.861870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.861870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.861870 (E_RNA) where: Base-Base interactions energy: -558.371 where: short stacking energy: -247.045 Base-Backbone interact. energy: -1.574 local terms energy: -253.916815 where: bonds (distance) C4'-P energy: -53.235 bonds (distance) P-C4' energy: -57.174 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -55.174 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: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -896.114541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.114541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.914541 (E_RNA) where: Base-Base interactions energy: -527.790 where: short stacking energy: -248.806 Base-Backbone interact. energy: 0.270 local terms energy: -235.394456 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -64.325 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: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -864.738172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.738172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.738172 (E_RNA) where: Base-Base interactions energy: -491.127 where: short stacking energy: -208.951 Base-Backbone interact. energy: -0.233 local terms energy: -238.377956 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -49.566 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: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -842.620810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.620810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.820810 (E_RNA) where: Base-Base interactions energy: -479.141 where: short stacking energy: -201.795 Base-Backbone interact. energy: 1.117 local terms energy: -227.797095 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -53.359 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: 344 Temperature: 1.200000 Total energy: -835.805160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.805160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.205160 (E_RNA) where: Base-Base interactions energy: -470.069 where: short stacking energy: -205.137 Base-Backbone interact. energy: -0.678 local terms energy: -235.457626 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -59.172 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: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -846.502691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.502691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.502691 (E_RNA) where: Base-Base interactions energy: -476.568 where: short stacking energy: -207.377 Base-Backbone interact. energy: -1.821 local terms energy: -233.113537 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -58.690 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: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -717.864002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.864002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.464002 (E_RNA) where: Base-Base interactions energy: -392.707 where: short stacking energy: -159.186 Base-Backbone interact. energy: 1.421 local terms energy: -204.178233 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -749.094089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.094089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.694089 (E_RNA) where: Base-Base interactions energy: -427.386 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.417 local terms energy: -189.891332 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -38.133 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: 345 Temperature: 0.900000 Total energy: -1066.847679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.847679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.047679 (E_RNA) where: Base-Base interactions energy: -642.663 where: short stacking energy: -268.758 Base-Backbone interact. energy: -0.084 local terms energy: -287.300440 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -74.720 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: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1000.909814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.909814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.109814 (E_RNA) where: Base-Base interactions energy: -582.033 where: short stacking energy: -287.677 Base-Backbone interact. energy: -0.816 local terms energy: -281.261254 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -66.919 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -81.720 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -938.902648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.902648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.902648 (E_RNA) where: Base-Base interactions energy: -557.208 where: short stacking energy: -230.356 Base-Backbone interact. energy: -2.066 local terms energy: -244.628599 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -59.823 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: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -877.959660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.959660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.159660 (E_RNA) where: Base-Base interactions energy: -509.118 where: short stacking energy: -200.860 Base-Backbone interact. energy: -2.004 local terms energy: -230.037314 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -50.787 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: 345 Temperature: 1.100000 Total energy: -871.540263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.540263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.740263 (E_RNA) where: Base-Base interactions energy: -512.889 where: short stacking energy: -241.872 Base-Backbone interact. energy: 0.101 local terms energy: -221.952386 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -57.071 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: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -852.817886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.817886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.817886 (E_RNA) where: Base-Base interactions energy: -483.814 where: short stacking energy: -213.927 Base-Backbone interact. energy: -0.381 local terms energy: -233.622826 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -57.984 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -833.076309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.076309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.676309 (E_RNA) where: Base-Base interactions energy: -458.004 where: short stacking energy: -193.153 Base-Backbone interact. energy: -1.709 local terms energy: -241.963348 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -49.853 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: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -825.175050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.175050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.175050 (E_RNA) where: Base-Base interactions energy: -463.826 where: short stacking energy: -195.451 Base-Backbone interact. energy: -0.386 local terms energy: -234.962222 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -60.162 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: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -742.574726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.574726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.774726 (E_RNA) where: Base-Base interactions energy: -412.573 where: short stacking energy: -169.345 Base-Backbone interact. energy: -0.589 local terms energy: -201.612477 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -38.731 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: 345 Temperature: 1.350000 Total energy: -747.566349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.566349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.566349 (E_RNA) where: Base-Base interactions energy: -429.753 where: short stacking energy: -179.909 Base-Backbone interact. energy: 0.421 local terms energy: -192.234432 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -36.780 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: 346 Temperature: 0.900000 Total energy: -1056.277237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.277237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.277237 (E_RNA) where: Base-Base interactions energy: -633.281 where: short stacking energy: -285.210 Base-Backbone interact. energy: 0.075 local terms energy: -288.070723 where: bonds (distance) C4'-P energy: -57.636 bonds (distance) P-C4' energy: -59.953 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -81.403 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: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -982.237344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.237344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.437344 (E_RNA) where: Base-Base interactions energy: -561.605 where: short stacking energy: -260.200 Base-Backbone interact. energy: -0.816 local terms energy: -283.016188 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -51.806 flat angles C4'-P-C4' energy: -62.769 flat angles P-C4'-P energy: -47.641 tors. eta vs tors. theta energy: -68.574 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -944.413947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.413947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.413947 (E_RNA) where: Base-Base interactions energy: -536.056 where: short stacking energy: -236.234 Base-Backbone interact. energy: -1.781 local terms energy: -271.576818 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -70.772 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: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -894.058986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.058986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.858986 (E_RNA) where: Base-Base interactions energy: -525.438 where: short stacking energy: -214.870 Base-Backbone interact. energy: -0.399 local terms energy: -235.022130 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -59.206 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -51.611 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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -859.354410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.354410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.154410 (E_RNA) where: Base-Base interactions energy: -482.392 where: short stacking energy: -207.979 Base-Backbone interact. energy: 0.113 local terms energy: -243.875214 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -52.340 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: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -833.798297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.798297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.798297 (E_RNA) where: Base-Base interactions energy: -470.537 where: short stacking energy: -212.403 Base-Backbone interact. energy: -0.654 local terms energy: -227.607732 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -56.710 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: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -829.577209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.577209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.177209 (E_RNA) where: Base-Base interactions energy: -478.293 where: short stacking energy: -204.131 Base-Backbone interact. energy: -0.248 local terms energy: -219.635563 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -49.512 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: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -814.989604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.989604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.189604 (E_RNA) where: Base-Base interactions energy: -464.328 where: short stacking energy: -201.453 Base-Backbone interact. energy: 2.494 local terms energy: -216.355433 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -47.740 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: 346 Temperature: 1.300000 Total energy: -745.599042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.599042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.999042 (E_RNA) where: Base-Base interactions energy: -420.929 where: short stacking energy: -175.760 Base-Backbone interact. energy: -0.564 local terms energy: -194.506858 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -41.370 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: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -723.208350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.208350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.608350 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.708 local terms energy: -190.009094 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -34.399 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: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1053.664638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.664638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.864638 (E_RNA) where: Base-Base interactions energy: -629.157 where: short stacking energy: -279.480 Base-Backbone interact. energy: -1.157 local terms energy: -286.550256 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -62.464 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -84.169 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: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1006.326615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.326615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.126615 (E_RNA) where: Base-Base interactions energy: -601.334 where: short stacking energy: -261.731 Base-Backbone interact. energy: -0.131 local terms energy: -271.662565 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -57.533 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -73.559 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: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -930.577917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.577917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.377917 (E_RNA) where: Base-Base interactions energy: -552.034 where: short stacking energy: -238.404 Base-Backbone interact. energy: -2.017 local terms energy: -243.327176 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -63.861 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -60.090 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: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -890.971856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.971856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.171856 (E_RNA) where: Base-Base interactions energy: -526.559 where: short stacking energy: -224.733 Base-Backbone interact. energy: 3.099 local terms energy: -230.711203 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -55.984 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: 347 Temperature: 1.100000 Total energy: -879.640695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.640695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.640695 (E_RNA) where: Base-Base interactions energy: -506.973 where: short stacking energy: -222.335 Base-Backbone interact. energy: 2.149 local terms energy: -239.816452 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -64.707 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: 347 Temperature: 1.150000 Total energy: -845.350483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.350483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.350483 (E_RNA) where: Base-Base interactions energy: -459.662 where: short stacking energy: -192.332 Base-Backbone interact. energy: -1.396 local terms energy: -249.292878 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -47.444 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: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -819.816819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.816819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.416819 (E_RNA) where: Base-Base interactions energy: -471.406 where: short stacking energy: -201.390 Base-Backbone interact. energy: -0.227 local terms energy: -216.783804 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -56.652 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: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -815.603362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.603362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.403362 (E_RNA) where: Base-Base interactions energy: -454.519 where: short stacking energy: -194.218 Base-Backbone interact. energy: -1.078 local terms energy: -226.805815 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -51.815 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: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -770.977529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.977529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.577529 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -180.692 Base-Backbone interact. energy: -0.684 local terms energy: -208.229354 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -42.031 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: 347 Temperature: 1.350000 Total energy: -706.816649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.816649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.616649 (E_RNA) where: Base-Base interactions energy: -384.296 where: short stacking energy: -169.331 Base-Backbone interact. energy: 5.529 local terms energy: -203.849810 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -40.736 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: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1059.549553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.549553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.549553 (E_RNA) where: Base-Base interactions energy: -632.069 where: short stacking energy: -271.674 Base-Backbone interact. energy: 0.792 local terms energy: -293.272069 where: bonds (distance) C4'-P energy: -55.561 bonds (distance) P-C4' energy: -53.692 flat angles C4'-P-C4' energy: -61.845 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -83.160 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: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1018.419173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.419173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.619173 (E_RNA) where: Base-Base interactions energy: -602.528 where: short stacking energy: -266.341 Base-Backbone interact. energy: -0.606 local terms energy: -278.485382 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -78.885 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: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -928.272265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.272265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.472265 (E_RNA) where: Base-Base interactions energy: -539.705 where: short stacking energy: -225.855 Base-Backbone interact. energy: -1.755 local terms energy: -250.012842 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -56.719 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: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -940.161223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.161223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.161223 (E_RNA) where: Base-Base interactions energy: -552.825 where: short stacking energy: -242.221 Base-Backbone interact. energy: 1.342 local terms energy: -253.679033 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -57.912 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: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -897.171428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.171428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.171428 (E_RNA) where: Base-Base interactions energy: -511.549 where: short stacking energy: -221.403 Base-Backbone interact. energy: 0.021 local terms energy: -250.643331 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -57.058 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: 348 Temperature: 1.150000 Total energy: -880.963478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.963478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.563478 (E_RNA) where: Base-Base interactions energy: -491.221 where: short stacking energy: -222.493 Base-Backbone interact. energy: -0.131 local terms energy: -258.211556 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -63.019 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: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -849.079311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.079311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.079311 (E_RNA) where: Base-Base interactions energy: -495.850 where: short stacking energy: -220.927 Base-Backbone interact. energy: -0.289 local terms energy: -217.939935 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -50.815 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: 348 Temperature: 1.250000 Total energy: -814.919569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.919569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.119569 (E_RNA) where: Base-Base interactions energy: -453.374 where: short stacking energy: -196.768 Base-Backbone interact. energy: -0.678 local terms energy: -224.066964 where: bonds (distance) C4'-P energy: -53.751 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -43.244 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: 348 Temperature: 1.300000 Total energy: -731.749061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.749061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.149061 (E_RNA) where: Base-Base interactions energy: -415.910 where: short stacking energy: -174.404 Base-Backbone interact. energy: 3.574 local terms energy: -189.813366 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -39.789 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: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -744.399453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.399453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.999453 (E_RNA) where: Base-Base interactions energy: -420.087 where: short stacking energy: -160.760 Base-Backbone interact. energy: -1.933 local terms energy: -190.979435 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -31.880 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: 349 Temperature: 0.900000 Total energy: -1054.354722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.354722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.354722 (E_RNA) where: Base-Base interactions energy: -636.034 where: short stacking energy: -275.221 Base-Backbone interact. energy: -2.173 local terms energy: -281.147193 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -59.879 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -78.911 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: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -992.430614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.430614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.430614 (E_RNA) where: Base-Base interactions energy: -580.591 where: short stacking energy: -261.760 Base-Backbone interact. energy: -0.218 local terms energy: -276.621598 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -78.810 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: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -947.549566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.549566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.549566 (E_RNA) where: Base-Base interactions energy: -546.761 where: short stacking energy: -242.558 Base-Backbone interact. energy: -1.566 local terms energy: -264.221972 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -60.040 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -69.006 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: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -902.208409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.208409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.208409 (E_RNA) where: Base-Base interactions energy: -510.144 where: short stacking energy: -216.530 Base-Backbone interact. energy: -0.867 local terms energy: -256.197362 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -58.015 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: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -893.698615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.698615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.498615 (E_RNA) where: Base-Base interactions energy: -522.404 where: short stacking energy: -223.683 Base-Backbone interact. energy: 0.628 local terms energy: -238.722672 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -45.048 tors. eta vs tors. theta energy: -49.607 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: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -869.530476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.530476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.530476 (E_RNA) where: Base-Base interactions energy: -501.869 where: short stacking energy: -225.021 Base-Backbone interact. energy: -0.526 local terms energy: -232.136279 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -58.453 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -57.757 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: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -837.659211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.659211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.659211 (E_RNA) where: Base-Base interactions energy: -457.188 where: short stacking energy: -194.978 Base-Backbone interact. energy: -0.746 local terms energy: -244.725887 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -55.893 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: 349 Temperature: 1.250000 Total energy: -807.628195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.628195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.828195 (E_RNA) where: Base-Base interactions energy: -464.584 where: short stacking energy: -190.394 Base-Backbone interact. energy: -0.116 local terms energy: -206.128374 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -45.960 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: 349 Temperature: 1.300000 Total energy: -710.693286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.693286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.293286 (E_RNA) where: Base-Base interactions energy: -409.180 where: short stacking energy: -177.559 Base-Backbone interact. energy: -0.864 local terms energy: -178.248627 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: -122.400 (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: 349 Temperature: 1.350000 Total energy: -744.230626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.230626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.030626 (E_RNA) where: Base-Base interactions energy: -432.855 where: short stacking energy: -183.421 Base-Backbone interact. energy: 1.565 local terms energy: -179.741351 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -42.295 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: 350 Temperature: 0.900000 Total energy: -1060.189857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.189857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.389857 (E_RNA) where: Base-Base interactions energy: -643.470 where: short stacking energy: -279.477 Base-Backbone interact. energy: -0.681 local terms energy: -279.238301 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -42.280 tors. eta vs tors. theta energy: -74.285 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: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -979.563083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.563083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.763083 (E_RNA) where: Base-Base interactions energy: -584.730 where: short stacking energy: -247.653 Base-Backbone interact. energy: -1.565 local terms energy: -256.468523 where: bonds (distance) C4'-P energy: -52.008 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -66.628 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: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -950.510649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.510649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.910649 (E_RNA) where: Base-Base interactions energy: -555.796 where: short stacking energy: -226.471 Base-Backbone interact. energy: -2.639 local terms energy: -262.475606 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -59.380 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: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -933.878442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.878442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.078442 (E_RNA) where: Base-Base interactions energy: -542.763 where: short stacking energy: -228.331 Base-Backbone interact. energy: -1.214 local terms energy: -253.101626 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -62.458 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: 350 Temperature: 1.100000 Total energy: -862.146340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.146340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.346340 (E_RNA) where: Base-Base interactions energy: -496.511 where: short stacking energy: -213.892 Base-Backbone interact. energy: -0.384 local terms energy: -228.450935 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -52.657 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: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -839.902793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.902793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.902793 (E_RNA) where: Base-Base interactions energy: -481.624 where: short stacking energy: -205.903 Base-Backbone interact. energy: 1.387 local terms energy: -224.666091 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -47.001 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: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -818.944830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.944830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.744830 (E_RNA) where: Base-Base interactions energy: -452.524 where: short stacking energy: -183.968 Base-Backbone interact. energy: -0.214 local terms energy: -233.007481 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -46.022 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: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -797.706846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.706846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.906846 (E_RNA) where: Base-Base interactions energy: -454.671 where: short stacking energy: -191.079 Base-Backbone interact. energy: -0.424 local terms energy: -205.811845 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -48.133 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: 350 Temperature: 1.300000 Total energy: -772.042459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.042459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.842459 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -171.880 Base-Backbone interact. energy: -0.629 local terms energy: -193.197322 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -42.216 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: 350 Temperature: 1.350000 Total energy: -720.519714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.519714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.919714 (E_RNA) where: Base-Base interactions energy: -384.984 where: short stacking energy: -155.581 Base-Backbone interact. energy: 2.556 local terms energy: -208.492290 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -31.333 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: 351 Temperature: 0.900000 Total energy: -1051.103077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.103077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.303077 (E_RNA) where: Base-Base interactions energy: -652.714 where: short stacking energy: -272.703 Base-Backbone interact. energy: -1.102 local terms energy: -260.486779 where: bonds (distance) C4'-P energy: -55.585 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -71.345 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: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -975.462469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.462469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.662469 (E_RNA) where: Base-Base interactions energy: -579.606 where: short stacking energy: -264.277 Base-Backbone interact. energy: -0.735 local terms energy: -258.321738 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -57.662 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -66.755 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: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -949.066279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.066279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.266279 (E_RNA) where: Base-Base interactions energy: -548.968 where: short stacking energy: -240.047 Base-Backbone interact. energy: -2.414 local terms energy: -260.883708 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -64.593 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: 351 Temperature: 1.050000 Total energy: -904.964828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.964828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.964828 (E_RNA) where: Base-Base interactions energy: -509.545 where: short stacking energy: -216.707 Base-Backbone interact. energy: 1.736 local terms energy: -262.156688 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -60.599 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: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -882.812982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.812982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.012982 (E_RNA) where: Base-Base interactions energy: -500.833 where: short stacking energy: -228.653 Base-Backbone interact. energy: -0.464 local terms energy: -244.715756 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -62.322 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: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -828.467986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.467986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.467986 (E_RNA) where: Base-Base interactions energy: -468.332 where: short stacking energy: -196.079 Base-Backbone interact. energy: 2.659 local terms energy: -227.794539 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -50.309 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -844.899120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.899120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.499120 (E_RNA) where: Base-Base interactions energy: -477.664 where: short stacking energy: -196.087 Base-Backbone interact. energy: -0.646 local terms energy: -235.189394 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -60.773 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: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -782.330017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.330017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.330017 (E_RNA) where: Base-Base interactions energy: -461.612 where: short stacking energy: -187.497 Base-Backbone interact. energy: -0.644 local terms energy: -185.074358 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -42.253 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: 351 Temperature: 1.300000 Total energy: -777.161975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.161975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.561975 (E_RNA) where: Base-Base interactions energy: -450.179 where: short stacking energy: -194.650 Base-Backbone interact. energy: -0.538 local terms energy: -196.845156 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -36.760 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: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -713.745038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.745038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.745038 (E_RNA) where: Base-Base interactions energy: -395.244 where: short stacking energy: -171.283 Base-Backbone interact. energy: 0.118 local terms energy: -192.618756 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -31.705 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: 352 Temperature: 0.900000 Total energy: -1037.389989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.389989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.589989 (E_RNA) where: Base-Base interactions energy: -637.604 where: short stacking energy: -264.374 Base-Backbone interact. energy: -0.568 local terms energy: -262.418606 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -72.526 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: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -994.962458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.962458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.962458 (E_RNA) where: Base-Base interactions energy: -594.093 where: short stacking energy: -275.576 Base-Backbone interact. energy: -1.765 local terms energy: -264.104787 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -75.531 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: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -938.082500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.082500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.082500 (E_RNA) where: Base-Base interactions energy: -544.846 where: short stacking energy: -227.991 Base-Backbone interact. energy: -2.190 local terms energy: -256.046446 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -56.170 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -61.334 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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -897.629191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.629191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.629191 (E_RNA) where: Base-Base interactions energy: -509.621 where: short stacking energy: -230.015 Base-Backbone interact. energy: -1.346 local terms energy: -251.662116 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -56.017 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: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -872.286278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.286278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.286278 (E_RNA) where: Base-Base interactions energy: -492.156 where: short stacking energy: -215.798 Base-Backbone interact. energy: -0.738 local terms energy: -244.392513 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -54.579 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -52.075 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: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -858.907141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.907141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.107141 (E_RNA) where: Base-Base interactions energy: -493.810 where: short stacking energy: -207.186 Base-Backbone interact. energy: -0.132 local terms energy: -228.165104 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -50.612 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: 352 Temperature: 1.200000 Total energy: -842.248728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.248728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.048728 (E_RNA) where: Base-Base interactions energy: -508.182 where: short stacking energy: -207.010 Base-Backbone interact. energy: -0.944 local terms energy: -208.923208 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -42.878 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: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -774.690398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.690398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.290398 (E_RNA) where: Base-Base interactions energy: -424.466 where: short stacking energy: -181.761 Base-Backbone interact. energy: -0.980 local terms energy: -217.844836 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -47.043 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: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -728.398796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.398796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.998796 (E_RNA) where: Base-Base interactions energy: -390.315 where: short stacking energy: -154.131 Base-Backbone interact. energy: -1.069 local terms energy: -214.614716 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: -122.400 (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: 352 Temperature: 1.350000 Total energy: -774.036417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.036417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.636417 (E_RNA) where: Base-Base interactions energy: -446.855 where: short stacking energy: -163.838 Base-Backbone interact. energy: 0.856 local terms energy: -196.637632 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -40.200 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: 353 Temperature: 0.900000 Total energy: -1068.097267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.097267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.097267 (E_RNA) where: Base-Base interactions energy: -660.478 where: short stacking energy: -284.121 Base-Backbone interact. energy: -1.095 local terms energy: -271.524684 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -40.337 tors. eta vs tors. theta energy: -73.716 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: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -998.981664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.981664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.981664 (E_RNA) where: Base-Base interactions energy: -582.504 where: short stacking energy: -267.326 Base-Backbone interact. energy: 0.076 local terms energy: -281.553664 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -80.574 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: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -960.007244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.007244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.207244 (E_RNA) where: Base-Base interactions energy: -562.492 where: short stacking energy: -253.202 Base-Backbone interact. energy: -0.833 local terms energy: -259.881627 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -62.854 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: 353 Temperature: 1.050000 Total energy: -905.224060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.224060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.224060 (E_RNA) where: Base-Base interactions energy: -526.138 where: short stacking energy: -226.360 Base-Backbone interact. energy: -0.080 local terms energy: -244.006466 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -57.849 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: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -898.484058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.484058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.284058 (E_RNA) where: Base-Base interactions energy: -522.085 where: short stacking energy: -226.504 Base-Backbone interact. energy: 1.023 local terms energy: -244.221576 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -58.051 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -53.153 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: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -851.200888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.200888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.400888 (E_RNA) where: Base-Base interactions energy: -498.749 where: short stacking energy: -201.250 Base-Backbone interact. energy: 1.176 local terms energy: -225.827500 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -44.557 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: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -831.332124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.332124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.532124 (E_RNA) where: Base-Base interactions energy: -453.373 where: short stacking energy: -189.613 Base-Backbone interact. energy: -0.548 local terms energy: -240.611830 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -58.051 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -51.726 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: 353 Temperature: 1.250000 Total energy: -781.699735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.699735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.499735 (E_RNA) where: Base-Base interactions energy: -435.756 where: short stacking energy: -182.869 Base-Backbone interact. energy: 4.882 local terms energy: -217.625614 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -39.657 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: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -725.135959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.135959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.935959 (E_RNA) where: Base-Base interactions energy: -396.723 where: short stacking energy: -172.311 Base-Backbone interact. energy: -0.467 local terms energy: -203.745926 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -44.294 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: 353 Temperature: 1.350000 Total energy: -788.394012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.394012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.594012 (E_RNA) where: Base-Base interactions energy: -450.272 where: short stacking energy: -174.305 Base-Backbone interact. energy: -1.553 local terms energy: -208.768832 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -34.146 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: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1068.339149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.339149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.539149 (E_RNA) where: Base-Base interactions energy: -644.532 where: short stacking energy: -270.947 Base-Backbone interact. energy: -0.634 local terms energy: -286.373238 where: bonds (distance) C4'-P energy: -53.830 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -61.425 flat angles P-C4'-P energy: -44.068 tors. eta vs tors. theta energy: -76.745 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: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -997.941676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.941676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.741676 (E_RNA) where: Base-Base interactions energy: -594.482 where: short stacking energy: -267.371 Base-Backbone interact. energy: -0.763 local terms energy: -269.496813 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -39.861 tors. eta vs tors. theta energy: -72.660 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: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -930.464554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.464554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.264554 (E_RNA) where: Base-Base interactions energy: -550.295 where: short stacking energy: -239.572 Base-Backbone interact. energy: -2.397 local terms energy: -244.571813 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -66.137 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: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -914.944645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.944645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.944645 (E_RNA) where: Base-Base interactions energy: -509.765 where: short stacking energy: -237.806 Base-Backbone interact. energy: -0.611 local terms energy: -269.568578 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -59.494 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -67.230 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: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -861.872328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.872328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.072328 (E_RNA) where: Base-Base interactions energy: -486.182 where: short stacking energy: -206.759 Base-Backbone interact. energy: -0.382 local terms energy: -247.508618 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -55.637 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: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -867.031149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.031149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.631149 (E_RNA) where: Base-Base interactions energy: -497.681 where: short stacking energy: -221.916 Base-Backbone interact. energy: -2.490 local terms energy: -235.459909 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -61.342 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: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -838.175305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.175305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.375305 (E_RNA) where: Base-Base interactions energy: -477.274 where: short stacking energy: -200.918 Base-Backbone interact. energy: -0.908 local terms energy: -223.193492 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -52.250 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: 354 Temperature: 1.250000 Total energy: -781.417495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.417495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.017495 (E_RNA) where: Base-Base interactions energy: -452.866 where: short stacking energy: -187.607 Base-Backbone interact. energy: -0.369 local terms energy: -196.782261 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -39.750 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: 354 Temperature: 1.300000 Total energy: -786.893764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.893764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.093764 (E_RNA) where: Base-Base interactions energy: -460.010 where: short stacking energy: -187.214 Base-Backbone interact. energy: -0.513 local terms energy: -198.571675 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -43.178 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: 354 Temperature: 1.350000 Total energy: -722.797763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.797763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.997763 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -170.823 Base-Backbone interact. energy: 0.965 local terms energy: -187.454482 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1060.941176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.941176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.141176 (E_RNA) where: Base-Base interactions energy: -628.368 where: short stacking energy: -266.392 Base-Backbone interact. energy: -0.657 local terms energy: -295.115402 where: bonds (distance) C4'-P energy: -54.590 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -60.275 flat angles P-C4'-P energy: -43.122 tors. eta vs tors. theta energy: -80.076 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: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -963.713069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.713069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.313069 (E_RNA) where: Base-Base interactions energy: -558.827 where: short stacking energy: -249.480 Base-Backbone interact. energy: -1.244 local terms energy: -272.242389 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -66.476 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: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -978.125636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.125636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.325636 (E_RNA) where: Base-Base interactions energy: -572.890 where: short stacking energy: -248.844 Base-Backbone interact. energy: -1.492 local terms energy: -266.942911 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -72.471 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: 355 Temperature: 1.050000 Total energy: -908.757702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.757702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.757702 (E_RNA) where: Base-Base interactions energy: -519.417 where: short stacking energy: -234.680 Base-Backbone interact. energy: -1.445 local terms energy: -252.895126 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -64.555 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: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -862.053906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.053906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.053906 (E_RNA) where: Base-Base interactions energy: -499.986 where: short stacking energy: -199.322 Base-Backbone interact. energy: -0.547 local terms energy: -235.520743 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -57.918 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -51.607 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: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -860.236472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.236472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.236472 (E_RNA) where: Base-Base interactions energy: -493.786 where: short stacking energy: -221.730 Base-Backbone interact. energy: -0.904 local terms energy: -230.546011 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -62.576 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: 355 Temperature: 1.200000 Total energy: -835.325166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.325166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.525166 (E_RNA) where: Base-Base interactions energy: -467.824 where: short stacking energy: -200.881 Base-Backbone interact. energy: -0.436 local terms energy: -230.265496 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -53.523 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: 355 Temperature: 1.250000 Total energy: -800.298456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.298456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.298456 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -171.254 Base-Backbone interact. energy: -1.338 local terms energy: -234.336042 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -47.258 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: 355 Temperature: 1.300000 Total energy: -784.880436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.880436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.880437 (E_RNA) where: Base-Base interactions energy: -451.475 where: short stacking energy: -186.465 Base-Backbone interact. energy: -0.764 local terms energy: -206.641706 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -39.663 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: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -724.669026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.669026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.869026 (E_RNA) where: Base-Base interactions energy: -388.985 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.698 local terms energy: -207.186048 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -33.465 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: 356 Temperature: 0.900000 Total energy: -1071.871378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.871378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.071378 (E_RNA) where: Base-Base interactions energy: -649.252 where: short stacking energy: -288.144 Base-Backbone interact. energy: -1.329 local terms energy: -284.490756 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -56.318 flat angles C4'-P-C4' energy: -63.199 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -80.664 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: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -960.882876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.882876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.082876 (E_RNA) where: Base-Base interactions energy: -569.999 where: short stacking energy: -256.761 Base-Backbone interact. energy: 0.036 local terms energy: -254.119477 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -60.071 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -70.252 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: 356 Temperature: 1.000000 Total energy: -930.164634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.164634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.364634 (E_RNA) where: Base-Base interactions energy: -540.318 where: short stacking energy: -233.669 Base-Backbone interact. energy: 5.209 local terms energy: -258.255858 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -57.876 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -62.365 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: 356 Temperature: 1.050000 Total energy: -900.215007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.215007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.415007 (E_RNA) where: Base-Base interactions energy: -529.363 where: short stacking energy: -233.876 Base-Backbone interact. energy: 2.188 local terms energy: -236.240799 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -53.765 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: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -902.603545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.603545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.603545 (E_RNA) where: Base-Base interactions energy: -518.029 where: short stacking energy: -242.080 Base-Backbone interact. energy: 0.488 local terms energy: -250.062367 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -60.812 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: 356 Temperature: 1.150000 Total energy: -874.114490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.114490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.514490 (E_RNA) where: Base-Base interactions energy: -520.388 where: short stacking energy: -204.272 Base-Backbone interact. energy: 0.045 local terms energy: -224.171624 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -46.488 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: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -809.942904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.942904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.142904 (E_RNA) where: Base-Base interactions energy: -470.834 where: short stacking energy: -195.789 Base-Backbone interact. energy: -0.546 local terms energy: -201.763726 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -46.589 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: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -821.256116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.256116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.056116 (E_RNA) where: Base-Base interactions energy: -456.362 where: short stacking energy: -189.211 Base-Backbone interact. energy: -1.254 local terms energy: -230.440686 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -49.814 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: 356 Temperature: 1.300000 Total energy: -815.317222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.317222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.717222 (E_RNA) where: Base-Base interactions energy: -487.611 where: short stacking energy: -191.555 Base-Backbone interact. energy: -0.158 local terms energy: -197.947991 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -42.742 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: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -734.445472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.445472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.445472 (E_RNA) where: Base-Base interactions energy: -443.421 where: short stacking energy: -179.815 Base-Backbone interact. energy: 1.428 local terms energy: -157.452569 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -40.731 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: 357 Temperature: 0.900000 Total energy: -1072.822678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.822678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.822678 (E_RNA) where: Base-Base interactions energy: -659.652 where: short stacking energy: -276.321 Base-Backbone interact. energy: -0.870 local terms energy: -277.300878 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -58.481 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -69.609 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: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -950.183395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.183395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.183395 (E_RNA) where: Base-Base interactions energy: -571.114 where: short stacking energy: -239.221 Base-Backbone interact. energy: -0.725 local terms energy: -243.344184 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -64.640 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: 357 Temperature: 1.000000 Total energy: -938.310959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.310959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.310959 (E_RNA) where: Base-Base interactions energy: -561.050 where: short stacking energy: -242.643 Base-Backbone interact. energy: -2.562 local terms energy: -239.698999 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -63.219 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: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -890.254828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.254828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.454828 (E_RNA) where: Base-Base interactions energy: -504.849 where: short stacking energy: -228.748 Base-Backbone interact. energy: -0.781 local terms energy: -247.824514 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -61.772 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: 357 Temperature: 1.100000 Total energy: -895.812674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.812674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.012674 (E_RNA) where: Base-Base interactions energy: -512.823 where: short stacking energy: -224.978 Base-Backbone interact. energy: 0.187 local terms energy: -246.377154 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -58.990 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -61.489 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: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -875.659429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.659429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.059429 (E_RNA) where: Base-Base interactions energy: -535.231 where: short stacking energy: -215.337 Base-Backbone interact. energy: 1.862 local terms energy: -212.690569 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -39.554 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: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -794.267740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.267740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.267740 (E_RNA) where: Base-Base interactions energy: -446.376 where: short stacking energy: -188.717 Base-Backbone interact. energy: 0.684 local terms energy: -213.575522 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -43.205 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: 357 Temperature: 1.250000 Total energy: -823.662445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.662445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.262445 (E_RNA) where: Base-Base interactions energy: -482.066 where: short stacking energy: -196.771 Base-Backbone interact. energy: 1.550 local terms energy: -211.746690 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -47.122 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: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -803.264571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.264571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.464571 (E_RNA) where: Base-Base interactions energy: -480.718 where: short stacking energy: -202.411 Base-Backbone interact. energy: 0.739 local terms energy: -186.486185 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -45.066 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: 357 Temperature: 1.350000 Total energy: -720.844569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.844569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.044569 (E_RNA) where: Base-Base interactions energy: -406.352 where: short stacking energy: -175.588 Base-Backbone interact. energy: -0.529 local terms energy: -186.163668 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -35.032 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: -1084.721556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.721556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.921556 (E_RNA) where: Base-Base interactions energy: -670.233 where: short stacking energy: -281.721 Base-Backbone interact. energy: -1.005 local terms energy: -276.683911 where: bonds (distance) C4'-P energy: -54.049 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -74.751 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: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -963.021396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.021396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.221396 (E_RNA) where: Base-Base interactions energy: -549.580 where: short stacking energy: -233.824 Base-Backbone interact. energy: -1.379 local terms energy: -275.262167 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -61.155 flat angles C4'-P-C4' energy: -61.115 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -60.639 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: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -910.733607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.733607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.533607 (E_RNA) where: Base-Base interactions energy: -515.896 where: short stacking energy: -231.504 Base-Backbone interact. energy: -1.234 local terms energy: -260.404114 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -56.397 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -62.446 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: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -914.709080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.709080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.509080 (E_RNA) where: Base-Base interactions energy: -534.987 where: short stacking energy: -237.872 Base-Backbone interact. energy: 0.452 local terms energy: -246.974272 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -63.335 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: 358 Temperature: 1.100000 Total energy: -875.268382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.268382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.468382 (E_RNA) where: Base-Base interactions energy: -482.621 where: short stacking energy: -210.277 Base-Backbone interact. energy: 0.869 local terms energy: -256.716326 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -57.599 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -58.077 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: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -853.681859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.681859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.081859 (E_RNA) where: Base-Base interactions energy: -505.841 where: short stacking energy: -201.433 Base-Backbone interact. energy: -1.085 local terms energy: -217.155618 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -43.028 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: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -852.003715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.003715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.603715 (E_RNA) where: Base-Base interactions energy: -493.964 where: short stacking energy: -206.465 Base-Backbone interact. energy: 1.955 local terms energy: -228.595301 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -59.032 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -42.248 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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -771.797189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.797189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.397189 (E_RNA) where: Base-Base interactions energy: -415.831 where: short stacking energy: -175.030 Base-Backbone interact. energy: -1.185 local terms energy: -223.381934 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -48.068 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: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -821.446987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.446987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.846987 (E_RNA) where: Base-Base interactions energy: -465.083 where: short stacking energy: -180.516 Base-Backbone interact. energy: 1.330 local terms energy: -228.094952 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -46.562 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: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -740.648403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.648403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.048403 (E_RNA) where: Base-Base interactions energy: -425.417 where: short stacking energy: -184.762 Base-Backbone interact. energy: -1.239 local terms energy: -184.393045 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -41.114 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: 359 Temperature: 0.900000 Total energy: -1072.948176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.948176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.148176 (E_RNA) where: Base-Base interactions energy: -642.125 where: short stacking energy: -275.619 Base-Backbone interact. energy: -1.368 local terms energy: -292.654792 where: bonds (distance) C4'-P energy: -53.685 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -59.125 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -77.653 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: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -972.938188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.938188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.138188 (E_RNA) where: Base-Base interactions energy: -571.406 where: short stacking energy: -259.509 Base-Backbone interact. energy: -1.458 local terms energy: -263.274806 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -67.306 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: 359 Temperature: 1.000000 Total energy: -921.482775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.482775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.482775 (E_RNA) where: Base-Base interactions energy: -517.412 where: short stacking energy: -244.980 Base-Backbone interact. energy: -0.992 local terms energy: -268.079448 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -62.359 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -69.852 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: 359 Temperature: 1.050000 Total energy: -903.833993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.833993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.833993 (E_RNA) where: Base-Base interactions energy: -515.988 where: short stacking energy: -240.181 Base-Backbone interact. energy: -0.390 local terms energy: -252.456142 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -63.516 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: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -886.752424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.752424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.352424 (E_RNA) where: Base-Base interactions energy: -512.573 where: short stacking energy: -229.672 Base-Backbone interact. energy: -0.866 local terms energy: -241.914019 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -57.653 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: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -879.583820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.583820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.183820 (E_RNA) where: Base-Base interactions energy: -525.945 where: short stacking energy: -204.751 Base-Backbone interact. energy: -1.630 local terms energy: -220.608679 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -46.596 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: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -847.766362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.766362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.966362 (E_RNA) where: Base-Base interactions energy: -485.912 where: short stacking energy: -196.565 Base-Backbone interact. energy: -1.652 local terms energy: -232.402390 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -49.783 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: 359 Temperature: 1.250000 Total energy: -803.352431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.352431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.152431 (E_RNA) where: Base-Base interactions energy: -473.058 where: short stacking energy: -202.766 Base-Backbone interact. energy: -1.280 local terms energy: -195.814437 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -45.116 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: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -757.846038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.846038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.646038 (E_RNA) where: Base-Base interactions energy: -418.921 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.427 local terms energy: -205.298275 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -38.453 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: 359 Temperature: 1.350000 Total energy: -739.824480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.824480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.824480 (E_RNA) where: Base-Base interactions energy: -430.901 where: short stacking energy: -184.701 Base-Backbone interact. energy: 1.887 local terms energy: -184.810042 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -33.912 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: 360 Temperature: 0.900000 Total energy: -1059.922973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.922973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.922973 (E_RNA) where: Base-Base interactions energy: -665.567 where: short stacking energy: -254.491 Base-Backbone interact. energy: -1.307 local terms energy: -258.049308 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -73.434 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: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -949.798734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.798734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.398734 (E_RNA) where: Base-Base interactions energy: -563.463 where: short stacking energy: -242.162 Base-Backbone interact. energy: -1.126 local terms energy: -253.810389 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -63.588 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: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -908.503423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.503423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.703423 (E_RNA) where: Base-Base interactions energy: -521.950 where: short stacking energy: -238.785 Base-Backbone interact. energy: -0.409 local terms energy: -249.344181 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -66.905 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: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -895.898745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.898745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.098745 (E_RNA) where: Base-Base interactions energy: -507.993 where: short stacking energy: -238.935 Base-Backbone interact. energy: -0.323 local terms energy: -250.782296 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -59.717 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: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -881.457945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.457945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.257945 (E_RNA) where: Base-Base interactions energy: -493.231 where: short stacking energy: -214.875 Base-Backbone interact. energy: -0.243 local terms energy: -254.783315 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -55.835 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -57.263 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: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -879.991164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.991164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.991164 (E_RNA) where: Base-Base interactions energy: -538.518 where: short stacking energy: -220.471 Base-Backbone interact. energy: -0.483 local terms energy: -214.990629 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -44.577 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: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -825.282303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.282303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.482303 (E_RNA) where: Base-Base interactions energy: -478.742 where: short stacking energy: -193.001 Base-Backbone interact. energy: 1.230 local terms energy: -219.970692 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -46.730 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: 360 Temperature: 1.250000 Total energy: -798.174013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.174013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.974013 (E_RNA) where: Base-Base interactions energy: -462.738 where: short stacking energy: -189.428 Base-Backbone interact. energy: -1.412 local terms energy: -200.823868 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -47.957 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: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -760.440256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.440256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.640256 (E_RNA) where: Base-Base interactions energy: -433.926 where: short stacking energy: -165.186 Base-Backbone interact. energy: 0.417 local terms energy: -190.131485 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -31.651 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: 360 Temperature: 1.350000 Total energy: -717.606005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.606005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.206005 (E_RNA) where: Base-Base interactions energy: -385.628 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.226 local terms energy: -200.352431 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -33.091 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: 361 Temperature: 0.900000 Total energy: -1057.071505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.071505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.071505 (E_RNA) where: Base-Base interactions energy: -648.909 where: short stacking energy: -265.681 Base-Backbone interact. energy: 2.045 local terms energy: -275.207068 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -45.901 tors. eta vs tors. theta energy: -67.778 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: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -934.952889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.952889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.752889 (E_RNA) where: Base-Base interactions energy: -538.363 where: short stacking energy: -243.673 Base-Backbone interact. energy: -1.508 local terms energy: -261.882129 where: bonds (distance) C4'-P energy: -57.469 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -59.004 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: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -954.688598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.688598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.888598 (E_RNA) where: Base-Base interactions energy: -551.426 where: short stacking energy: -238.361 Base-Backbone interact. energy: -0.461 local terms energy: -266.000892 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -55.776 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -68.696 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: 361 Temperature: 1.050000 Total energy: -920.881656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.881656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.681656 (E_RNA) where: Base-Base interactions energy: -521.423 where: short stacking energy: -234.736 Base-Backbone interact. energy: -0.275 local terms energy: -265.983472 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -42.682 tors. eta vs tors. theta energy: -64.991 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: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -876.338672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.338672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.938672 (E_RNA) where: Base-Base interactions energy: -489.323 where: short stacking energy: -210.975 Base-Backbone interact. energy: -1.088 local terms energy: -254.527124 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -61.485 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: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -871.125584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.125584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.525584 (E_RNA) where: Base-Base interactions energy: -522.752 where: short stacking energy: -221.587 Base-Backbone interact. energy: 0.398 local terms energy: -219.171548 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -46.845 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: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -828.043793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.043793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.843793 (E_RNA) where: Base-Base interactions energy: -482.186 where: short stacking energy: -199.545 Base-Backbone interact. energy: -1.282 local terms energy: -220.376237 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -39.930 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: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -793.355280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.355280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.555280 (E_RNA) where: Base-Base interactions energy: -438.899 where: short stacking energy: -174.420 Base-Backbone interact. energy: -0.444 local terms energy: -217.212765 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -46.300 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: 361 Temperature: 1.300000 Total energy: -771.759250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.759250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.359250 (E_RNA) where: Base-Base interactions energy: -432.403 where: short stacking energy: -176.769 Base-Backbone interact. energy: 2.701 local terms energy: -210.656804 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -42.147 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: 361 Temperature: 1.350000 Total energy: -710.566862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.566862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.366862 (E_RNA) where: Base-Base interactions energy: -389.109 where: short stacking energy: -156.516 Base-Backbone interact. energy: 2.329 local terms energy: -190.586394 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -33.716 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: 362 Temperature: 0.900000 Total energy: -1078.624474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.624474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.824474 (E_RNA) where: Base-Base interactions energy: -658.158 where: short stacking energy: -268.835 Base-Backbone interact. energy: -3.201 local terms energy: -280.465590 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -59.542 flat angles P-C4'-P energy: -44.787 tors. eta vs tors. theta energy: -73.485 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: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -944.346002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.346002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.346002 (E_RNA) where: Base-Base interactions energy: -547.859 where: short stacking energy: -230.572 Base-Backbone interact. energy: -1.619 local terms energy: -259.867955 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -59.218 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -58.881 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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -930.342392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.342392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.142392 (E_RNA) where: Base-Base interactions energy: -554.199 where: short stacking energy: -242.183 Base-Backbone interact. energy: -0.019 local terms energy: -242.924551 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -69.091 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: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -915.447326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.447326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.647326 (E_RNA) where: Base-Base interactions energy: -534.862 where: short stacking energy: -242.175 Base-Backbone interact. energy: -1.005 local terms energy: -242.780052 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -63.951 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: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -866.901443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.901443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.901443 (E_RNA) where: Base-Base interactions energy: -467.705 where: short stacking energy: -206.351 Base-Backbone interact. energy: -0.308 local terms energy: -263.887826 where: bonds (distance) C4'-P energy: -51.977 bonds (distance) P-C4' energy: -60.112 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -60.443 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: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -874.579507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.579507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.979507 (E_RNA) where: Base-Base interactions energy: -513.710 where: short stacking energy: -214.511 Base-Backbone interact. energy: -1.578 local terms energy: -229.692227 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -50.639 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: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -809.869338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.869338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.269338 (E_RNA) where: Base-Base interactions energy: -474.433 where: short stacking energy: -192.634 Base-Backbone interact. energy: 0.394 local terms energy: -206.229786 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -41.844 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: 362 Temperature: 1.250000 Total energy: -783.282753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.282753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.082753 (E_RNA) where: Base-Base interactions energy: -462.970 where: short stacking energy: -190.482 Base-Backbone interact. energy: 0.701 local terms energy: -187.813964 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -47.265 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: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -755.056711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.056711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.856711 (E_RNA) where: Base-Base interactions energy: -430.902 where: short stacking energy: -184.082 Base-Backbone interact. energy: 0.060 local terms energy: -191.015022 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -40.356 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: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -727.594254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.594254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.794254 (E_RNA) where: Base-Base interactions energy: -405.971 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.307 local terms energy: -193.516527 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -30.039 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: 363 Temperature: 0.900000 Total energy: -1074.092890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.092890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.092890 (E_RNA) where: Base-Base interactions energy: -653.820 where: short stacking energy: -277.506 Base-Backbone interact. energy: -1.607 local terms energy: -283.665675 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -75.769 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -948.650677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.650677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.650677 (E_RNA) where: Base-Base interactions energy: -552.733 where: short stacking energy: -233.254 Base-Backbone interact. energy: -0.933 local terms energy: -259.984365 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -56.964 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -62.137 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: 363 Temperature: 1.000000 Total energy: -925.450588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.450588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.650588 (E_RNA) where: Base-Base interactions energy: -542.807 where: short stacking energy: -249.785 Base-Backbone interact. energy: 3.963 local terms energy: -249.805972 where: bonds (distance) C4'-P energy: -53.781 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -62.056 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: 363 Temperature: 1.050000 Total energy: -925.149484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.149484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.949484 (E_RNA) where: Base-Base interactions energy: -531.082 where: short stacking energy: -236.501 Base-Backbone interact. energy: -0.283 local terms energy: -260.585408 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -66.015 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: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -885.861182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.861182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.861182 (E_RNA) where: Base-Base interactions energy: -508.998 where: short stacking energy: -219.646 Base-Backbone interact. energy: 0.668 local terms energy: -242.531239 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -62.579 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: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -861.893051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.893051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.493051 (E_RNA) where: Base-Base interactions energy: -528.120 where: short stacking energy: -207.690 Base-Backbone interact. energy: -1.732 local terms energy: -200.641526 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -44.467 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: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -808.609533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.609533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.809533 (E_RNA) where: Base-Base interactions energy: -470.741 where: short stacking energy: -208.679 Base-Backbone interact. energy: -1.570 local terms energy: -208.498533 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -41.608 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: 363 Temperature: 1.250000 Total energy: -786.077700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.077700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.877700 (E_RNA) where: Base-Base interactions energy: -443.229 where: short stacking energy: -187.991 Base-Backbone interact. energy: 2.142 local terms energy: -211.791650 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -50.416 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: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -734.810615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.810615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.010615 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -185.414 Base-Backbone interact. energy: -0.965 local terms energy: -186.378917 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -37.920 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: 363 Temperature: 1.350000 Total energy: -745.629202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.629202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.029202 (E_RNA) where: Base-Base interactions energy: -425.360 where: short stacking energy: -173.128 Base-Backbone interact. energy: -2.127 local terms energy: -188.541623 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -40.068 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: 364 Temperature: 0.900000 Total energy: -1062.034148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.034148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.034148 (E_RNA) where: Base-Base interactions energy: -638.463 where: short stacking energy: -257.202 Base-Backbone interact. energy: -0.254 local terms energy: -288.317706 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -59.407 flat angles P-C4'-P energy: -47.018 tors. eta vs tors. theta energy: -78.034 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: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -950.881096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.881096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.081096 (E_RNA) where: Base-Base interactions energy: -550.068 where: short stacking energy: -252.113 Base-Backbone interact. energy: -2.556 local terms energy: -261.457227 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -67.206 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: 364 Temperature: 1.000000 Total energy: -914.475803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.475803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.475803 (E_RNA) where: Base-Base interactions energy: -521.589 where: short stacking energy: -223.551 Base-Backbone interact. energy: -1.556 local terms energy: -256.331317 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -59.660 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -50.486 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: 364 Temperature: 1.050000 Total energy: -921.618947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.618947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.618947 (E_RNA) where: Base-Base interactions energy: -534.233 where: short stacking energy: -240.024 Base-Backbone interact. energy: -0.618 local terms energy: -251.767821 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -66.398 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: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -878.993927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.993927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.193927 (E_RNA) where: Base-Base interactions energy: -490.811 where: short stacking energy: -219.388 Base-Backbone interact. energy: -0.221 local terms energy: -251.162184 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -54.992 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: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -858.387989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.387989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.987989 (E_RNA) where: Base-Base interactions energy: -518.639 where: short stacking energy: -217.167 Base-Backbone interact. energy: 1.405 local terms energy: -209.754727 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -44.137 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: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -827.687453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.687453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.687453 (E_RNA) where: Base-Base interactions energy: -495.044 where: short stacking energy: -207.048 Base-Backbone interact. energy: 0.522 local terms energy: -207.165883 where: bonds (distance) C4'-P energy: -52.398 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -42.439 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: 364 Temperature: 1.250000 Total energy: -790.659655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.659655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.059655 (E_RNA) where: Base-Base interactions energy: -453.670 where: short stacking energy: -196.908 Base-Backbone interact. energy: -0.578 local terms energy: -206.812194 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -45.774 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: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -772.853367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.853367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.653367 (E_RNA) where: Base-Base interactions energy: -428.955 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.648 local terms energy: -210.050160 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -40.028 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: 364 Temperature: 1.350000 Total energy: -712.290111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.290111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.690111 (E_RNA) where: Base-Base interactions energy: -386.973 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.239 local terms energy: -195.477963 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -34.183 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: 365 Temperature: 0.900000 Total energy: -1083.314743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.314743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.514743 (E_RNA) where: Base-Base interactions energy: -670.167 where: short stacking energy: -279.022 Base-Backbone interact. energy: 0.073 local terms energy: -276.420689 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -80.871 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: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -945.362197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.362197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.362197 (E_RNA) where: Base-Base interactions energy: -547.821 where: short stacking energy: -242.184 Base-Backbone interact. energy: -1.429 local terms energy: -261.112919 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -59.891 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -60.668 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: 365 Temperature: 1.000000 Total energy: -920.519994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.519994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.519994 (E_RNA) where: Base-Base interactions energy: -536.326 where: short stacking energy: -236.118 Base-Backbone interact. energy: -1.467 local terms energy: -247.726366 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -64.058 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: 365 Temperature: 1.050000 Total energy: -947.866506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.866506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.866506 (E_RNA) where: Base-Base interactions energy: -551.142 where: short stacking energy: -232.920 Base-Backbone interact. energy: -1.101 local terms energy: -260.623231 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -66.054 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: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -883.632150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.632150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.432150 (E_RNA) where: Base-Base interactions energy: -502.281 where: short stacking energy: -226.057 Base-Backbone interact. energy: -0.458 local terms energy: -247.693078 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -66.588 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: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -854.124102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.124102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.524102 (E_RNA) where: Base-Base interactions energy: -505.614 where: short stacking energy: -203.205 Base-Backbone interact. energy: 1.837 local terms energy: -220.746792 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -42.022 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: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -781.552306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.552306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.352306 (E_RNA) where: Base-Base interactions energy: -461.418 where: short stacking energy: -192.283 Base-Backbone interact. energy: -0.189 local terms energy: -195.745245 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -34.920 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: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -802.362895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.362895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.362895 (E_RNA) where: Base-Base interactions energy: -447.844 where: short stacking energy: -186.843 Base-Backbone interact. energy: -1.197 local terms energy: -218.322316 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -45.819 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: 365 Temperature: 1.300000 Total energy: -759.574638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.574638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.974638 (E_RNA) where: Base-Base interactions energy: -423.322 where: short stacking energy: -186.502 Base-Backbone interact. energy: -1.996 local terms energy: -204.656816 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -37.857 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: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -718.449695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.449695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.849695 (E_RNA) where: Base-Base interactions energy: -406.098 where: short stacking energy: -160.893 Base-Backbone interact. energy: 0.016 local terms energy: -182.767791 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -27.365 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: 366 Temperature: 0.900000 Total energy: -1071.945902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.945902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.145902 (E_RNA) where: Base-Base interactions energy: -652.617 where: short stacking energy: -276.401 Base-Backbone interact. energy: -1.345 local terms energy: -281.183979 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -51.135 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -44.413 tors. eta vs tors. theta energy: -74.005 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: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -961.280466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.280466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.080466 (E_RNA) where: Base-Base interactions energy: -567.292 where: short stacking energy: -245.132 Base-Backbone interact. energy: -1.625 local terms energy: -259.163451 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -59.027 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -66.827 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: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -962.282946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.282946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.082946 (E_RNA) where: Base-Base interactions energy: -570.239 where: short stacking energy: -252.997 Base-Backbone interact. energy: -0.481 local terms energy: -258.363701 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -78.150 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: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -912.010164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.010164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.210164 (E_RNA) where: Base-Base interactions energy: -528.092 where: short stacking energy: -229.156 Base-Backbone interact. energy: -1.261 local terms energy: -245.857428 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -69.851 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: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -904.016717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.016717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.216717 (E_RNA) where: Base-Base interactions energy: -535.515 where: short stacking energy: -227.389 Base-Backbone interact. energy: 0.105 local terms energy: -231.805992 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -53.915 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -52.352 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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -858.083477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.083477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.883477 (E_RNA) where: Base-Base interactions energy: -482.389 where: short stacking energy: -209.188 Base-Backbone interact. energy: -0.844 local terms energy: -241.650202 where: bonds (distance) C4'-P energy: -57.579 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -49.675 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: 366 Temperature: 1.200000 Total energy: -800.126758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.126758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.726758 (E_RNA) where: Base-Base interactions energy: -463.910 where: short stacking energy: -190.599 Base-Backbone interact. energy: 4.371 local terms energy: -209.188018 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -57.787 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -36.482 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: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -776.570941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.570941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.770941 (E_RNA) where: Base-Base interactions energy: -437.184 where: short stacking energy: -178.448 Base-Backbone interact. energy: 2.793 local terms energy: -214.380300 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -50.410 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: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -718.535583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.535583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.535583 (E_RNA) where: Base-Base interactions energy: -418.193 where: short stacking energy: -178.328 Base-Backbone interact. energy: 1.207 local terms energy: -175.550032 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -37.367 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: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -719.620129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.620129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.020129 (E_RNA) where: Base-Base interactions energy: -412.282 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.726 local terms energy: -177.012240 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -27.955 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: 367 Temperature: 0.900000 Total energy: -1068.891228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.891228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.491228 (E_RNA) where: Base-Base interactions energy: -645.231 where: short stacking energy: -267.303 Base-Backbone interact. energy: -1.914 local terms energy: -290.346200 where: bonds (distance) C4'-P energy: -56.693 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -62.190 flat angles P-C4'-P energy: -40.770 tors. eta vs tors. theta energy: -72.917 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: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -978.267016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.267016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.267016 (E_RNA) where: Base-Base interactions energy: -571.891 where: short stacking energy: -254.205 Base-Backbone interact. energy: -1.027 local terms energy: -270.348612 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -41.214 tors. eta vs tors. theta energy: -74.856 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: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -929.319618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.319618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.919618 (E_RNA) where: Base-Base interactions energy: -549.770 where: short stacking energy: -236.749 Base-Backbone interact. energy: 0.351 local terms energy: -248.501316 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -56.892 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: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -902.044879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.044879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.244879 (E_RNA) where: Base-Base interactions energy: -520.402 where: short stacking energy: -232.811 Base-Backbone interact. energy: -0.487 local terms energy: -244.355115 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -61.056 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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -876.158646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.158646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.158646 (E_RNA) where: Base-Base interactions energy: -510.879 where: short stacking energy: -222.369 Base-Backbone interact. energy: -1.038 local terms energy: -229.241002 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -52.353 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: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -869.105056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.105056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.305056 (E_RNA) where: Base-Base interactions energy: -484.275 where: short stacking energy: -212.184 Base-Backbone interact. energy: -0.277 local terms energy: -247.752952 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -62.271 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: 367 Temperature: 1.200000 Total energy: -818.426594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.426594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.226594 (E_RNA) where: Base-Base interactions energy: -471.895 where: short stacking energy: -205.343 Base-Backbone interact. energy: -0.141 local terms energy: -213.190430 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -42.066 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: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -736.557326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.557326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.957326 (E_RNA) where: Base-Base interactions energy: -404.118 where: short stacking energy: -149.068 Base-Backbone interact. energy: -1.447 local terms energy: -201.392049 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -28.120 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: 367 Temperature: 1.300000 Total energy: -763.017079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.017079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.817079 (E_RNA) where: Base-Base interactions energy: -427.943 where: short stacking energy: -172.755 Base-Backbone interact. energy: -1.515 local terms energy: -200.359529 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -43.072 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: 367 Temperature: 1.350000 Total energy: -709.448278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.448278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.848278 (E_RNA) where: Base-Base interactions energy: -405.310 where: short stacking energy: -163.467 Base-Backbone interact. energy: 1.531 local terms energy: -176.069714 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -27.280 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: 368 Temperature: 0.900000 Total energy: -1058.664733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.664733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.864733 (E_RNA) where: Base-Base interactions energy: -647.229 where: short stacking energy: -279.313 Base-Backbone interact. energy: -1.905 local terms energy: -272.730145 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -60.092 flat angles P-C4'-P energy: -47.161 tors. eta vs tors. theta energy: -75.235 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: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -985.193310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.193310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.593310 (E_RNA) where: Base-Base interactions energy: -570.834 where: short stacking energy: -269.275 Base-Backbone interact. energy: -0.129 local terms energy: -284.630532 where: bonds (distance) C4'-P energy: -55.561 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -60.218 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -73.944 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: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -950.834052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.834052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.034052 (E_RNA) where: Base-Base interactions energy: -547.254 where: short stacking energy: -245.280 Base-Backbone interact. energy: -2.025 local terms energy: -264.754508 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -62.614 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -60.811 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: 368 Temperature: 1.050000 Total energy: -902.491829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.491829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.291829 (E_RNA) where: Base-Base interactions energy: -520.995 where: short stacking energy: -222.946 Base-Backbone interact. energy: -1.794 local terms energy: -246.503388 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -64.075 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: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -865.215633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.215633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.815633 (E_RNA) where: Base-Base interactions energy: -492.565 where: short stacking energy: -199.605 Base-Backbone interact. energy: 0.139 local terms energy: -241.389745 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -40.674 tors. eta vs tors. theta energy: -50.394 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: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -856.478132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.478132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.678132 (E_RNA) where: Base-Base interactions energy: -475.897 where: short stacking energy: -221.555 Base-Backbone interact. energy: 0.134 local terms energy: -243.914649 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -64.490 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: 368 Temperature: 1.200000 Total energy: -837.558161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.558161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.758161 (E_RNA) where: Base-Base interactions energy: -467.011 where: short stacking energy: -202.285 Base-Backbone interact. energy: -0.446 local terms energy: -233.300957 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -55.501 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: 368 Temperature: 1.250000 Total energy: -769.789387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.789387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.589387 (E_RNA) where: Base-Base interactions energy: -428.627 where: short stacking energy: -174.251 Base-Backbone interact. energy: -3.376 local terms energy: -204.586356 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -33.055 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: 368 Temperature: 1.300000 Total energy: -758.065922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.065922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.265922 (E_RNA) where: Base-Base interactions energy: -420.106 where: short stacking energy: -171.440 Base-Backbone interact. energy: 0.207 local terms energy: -201.366366 where: bonds (distance) C4'-P energy: -54.033 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -39.579 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: 368 Temperature: 1.350000 Total energy: -684.304468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.304468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.104468 (E_RNA) where: Base-Base interactions energy: -370.714 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.014 local terms energy: -189.376137 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -27.166 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: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1055.324532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.324532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.524532 (E_RNA) where: Base-Base interactions energy: -643.797 where: short stacking energy: -267.928 Base-Backbone interact. energy: -3.041 local terms energy: -271.686440 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -47.734 tors. eta vs tors. theta energy: -81.414 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: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -952.823473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.823473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.023473 (E_RNA) where: Base-Base interactions energy: -545.227 where: short stacking energy: -250.692 Base-Backbone interact. energy: -0.625 local terms energy: -270.172173 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -62.359 flat angles P-C4'-P energy: -43.029 tors. eta vs tors. theta energy: -66.662 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: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -964.743058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.743058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.743058 (E_RNA) where: Base-Base interactions energy: -576.068 where: short stacking energy: -247.699 Base-Backbone interact. energy: -1.137 local terms energy: -252.538242 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -41.530 tors. eta vs tors. theta energy: -70.087 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: 369 Temperature: 1.050000 Total energy: -902.879287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.879287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.679287 (E_RNA) where: Base-Base interactions energy: -511.523 where: short stacking energy: -225.934 Base-Backbone interact. energy: -0.470 local terms energy: -257.686369 where: bonds (distance) C4'-P energy: -56.117 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -62.063 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: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -872.135632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.135632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.135632 (E_RNA) where: Base-Base interactions energy: -502.010 where: short stacking energy: -213.594 Base-Backbone interact. energy: -1.113 local terms energy: -234.012596 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -47.346 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: 369 Temperature: 1.150000 Total energy: -838.125741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.125741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.125741 (E_RNA) where: Base-Base interactions energy: -489.599 where: short stacking energy: -220.923 Base-Backbone interact. energy: 1.425 local terms energy: -214.951481 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -52.778 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: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -838.923274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.923274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.723274 (E_RNA) where: Base-Base interactions energy: -473.795 where: short stacking energy: -208.344 Base-Backbone interact. energy: 3.869 local terms energy: -235.798009 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -56.144 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: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -791.941465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.941465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.941465 (E_RNA) where: Base-Base interactions energy: -443.125 where: short stacking energy: -192.294 Base-Backbone interact. energy: 5.743 local terms energy: -219.559656 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -41.310 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: 369 Temperature: 1.300000 Total energy: -757.234166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.234166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.834166 (E_RNA) where: Base-Base interactions energy: -421.190 where: short stacking energy: -174.689 Base-Backbone interact. energy: -0.600 local terms energy: -204.043574 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -33.660 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: 369 Temperature: 1.350000 Total energy: -686.019419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.019419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.219419 (E_RNA) where: Base-Base interactions energy: -380.699 where: short stacking energy: -144.334 Base-Backbone interact. energy: -0.614 local terms energy: -176.906383 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -22.662 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: 370 Temperature: 0.900000 Total energy: -1064.694768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.694768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.694768 (E_RNA) where: Base-Base interactions energy: -644.878 where: short stacking energy: -284.957 Base-Backbone interact. energy: -0.975 local terms energy: -283.842135 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -78.553 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: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -971.570149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.570149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.570149 (E_RNA) where: Base-Base interactions energy: -559.252 where: short stacking energy: -253.774 Base-Backbone interact. energy: -0.434 local terms energy: -276.883576 where: bonds (distance) C4'-P energy: -58.823 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -42.966 tors. eta vs tors. theta energy: -65.516 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: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -971.900675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.900675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.500675 (E_RNA) where: Base-Base interactions energy: -572.515 where: short stacking energy: -255.161 Base-Backbone interact. energy: -0.813 local terms energy: -267.173249 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -72.356 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: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -919.062557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.062557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.062557 (E_RNA) where: Base-Base interactions energy: -528.180 where: short stacking energy: -232.032 Base-Backbone interact. energy: 0.777 local terms energy: -256.659975 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -64.519 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -59.000 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: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -869.099722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.099722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.299722 (E_RNA) where: Base-Base interactions energy: -513.262 where: short stacking energy: -236.733 Base-Backbone interact. energy: 4.454 local terms energy: -223.491109 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -62.232 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: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -879.665351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.665351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.465351 (E_RNA) where: Base-Base interactions energy: -526.201 where: short stacking energy: -209.173 Base-Backbone interact. energy: -2.166 local terms energy: -218.098484 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -44.613 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: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -829.084022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.084022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.884022 (E_RNA) where: Base-Base interactions energy: -483.908 where: short stacking energy: -204.664 Base-Backbone interact. energy: -0.832 local terms energy: -211.143484 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -52.303 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: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -770.695847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.695847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.495847 (E_RNA) where: Base-Base interactions energy: -437.162 where: short stacking energy: -182.026 Base-Backbone interact. energy: 2.368 local terms energy: -202.701531 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -40.702 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: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -735.410421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.410421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.210421 (E_RNA) where: Base-Base interactions energy: -405.618 where: short stacking energy: -174.614 Base-Backbone interact. energy: -0.020 local terms energy: -205.571850 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -42.884 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: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -753.124411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.124411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.124411 (E_RNA) where: Base-Base interactions energy: -434.753 where: short stacking energy: -178.954 Base-Backbone interact. energy: -2.262 local terms energy: -181.109026 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -39.629 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: 371 Temperature: 0.900000 Total energy: -1046.125799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.125799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.325799 (E_RNA) where: Base-Base interactions energy: -617.254 where: short stacking energy: -265.026 Base-Backbone interact. energy: -3.034 local terms energy: -289.038177 where: bonds (distance) C4'-P energy: -54.897 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -68.798 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -77.442 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: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -955.017448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.017448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.817448 (E_RNA) where: Base-Base interactions energy: -557.011 where: short stacking energy: -251.227 Base-Backbone interact. energy: -2.041 local terms energy: -262.765458 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -67.757 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: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -932.375976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.375976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.375976 (E_RNA) where: Base-Base interactions energy: -537.742 where: short stacking energy: -240.122 Base-Backbone interact. energy: -2.006 local terms energy: -257.627779 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -63.385 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: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -899.540759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.540759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.340759 (E_RNA) where: Base-Base interactions energy: -507.132 where: short stacking energy: -215.442 Base-Backbone interact. energy: -0.335 local terms energy: -258.873091 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -61.935 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: 371 Temperature: 1.100000 Total energy: -870.629428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.629428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.229428 (E_RNA) where: Base-Base interactions energy: -502.960 where: short stacking energy: -209.224 Base-Backbone interact. energy: -0.997 local terms energy: -235.272274 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -53.340 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: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -857.828498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.828498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.628498 (E_RNA) where: Base-Base interactions energy: -498.627 where: short stacking energy: -218.860 Base-Backbone interact. energy: 3.071 local terms energy: -229.071798 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -41.405 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: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -837.119146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.119146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.319146 (E_RNA) where: Base-Base interactions energy: -499.321 where: short stacking energy: -199.136 Base-Backbone interact. energy: -0.431 local terms energy: -200.566858 where: bonds (distance) C4'-P energy: -54.686 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -44.924 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: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -746.828567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.828567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.828567 (E_RNA) where: Base-Base interactions energy: -426.853 where: short stacking energy: -187.040 Base-Backbone interact. energy: -0.914 local terms energy: -184.061541 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -38.585 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: 371 Temperature: 1.300000 Total energy: -760.790321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.790321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.190321 (E_RNA) where: Base-Base interactions energy: -429.223 where: short stacking energy: -186.398 Base-Backbone interact. energy: 0.936 local terms energy: -202.902759 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -38.224 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: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -761.698756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.698756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.298757 (E_RNA) where: Base-Base interactions energy: -421.134 where: short stacking energy: -167.246 Base-Backbone interact. energy: -1.443 local terms energy: -207.721646 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -30.824 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: 372 Temperature: 0.900000 Total energy: -1017.555331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.555331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.555331 (E_RNA) where: Base-Base interactions energy: -608.321 where: short stacking energy: -260.782 Base-Backbone interact. energy: 1.082 local terms energy: -275.315760 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -76.332 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: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -974.115437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.115437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.115437 (E_RNA) where: Base-Base interactions energy: -575.399 where: short stacking energy: -265.323 Base-Backbone interact. energy: -0.362 local terms energy: -263.354373 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -67.972 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: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -925.613551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.613551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.813551 (E_RNA) where: Base-Base interactions energy: -509.094 where: short stacking energy: -226.275 Base-Backbone interact. energy: 1.561 local terms energy: -281.280855 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -60.146 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -62.694 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: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -892.027127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.027127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.827127 (E_RNA) where: Base-Base interactions energy: -513.156 where: short stacking energy: -227.744 Base-Backbone interact. energy: 0.382 local terms energy: -246.052929 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -60.868 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: 372 Temperature: 1.100000 Total energy: -892.384383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.384383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.184383 (E_RNA) where: Base-Base interactions energy: -515.022 where: short stacking energy: -212.464 Base-Backbone interact. energy: -0.151 local terms energy: -244.011544 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -55.363 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: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -838.532264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.532264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.532264 (E_RNA) where: Base-Base interactions energy: -471.296 where: short stacking energy: -217.740 Base-Backbone interact. energy: -1.413 local terms energy: -230.823717 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -58.784 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: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -840.513881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.513881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.313881 (E_RNA) where: Base-Base interactions energy: -493.724 where: short stacking energy: -201.460 Base-Backbone interact. energy: -1.676 local terms energy: -220.913986 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -47.861 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: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -749.258786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.258786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.458786 (E_RNA) where: Base-Base interactions energy: -415.618 where: short stacking energy: -181.248 Base-Backbone interact. energy: -1.727 local terms energy: -204.113611 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -37.335 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: 372 Temperature: 1.300000 Total energy: -772.852111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.852111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.052111 (E_RNA) where: Base-Base interactions energy: -432.946 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.716 local terms energy: -211.389999 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -30.115 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: 372 Temperature: 1.350000 Total energy: -742.952360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.952360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.952360 (E_RNA) where: Base-Base interactions energy: -414.038 where: short stacking energy: -162.408 Base-Backbone interact. energy: 0.757 local terms energy: -194.671081 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -25.702 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: 373 Temperature: 0.900000 Total energy: -1037.675356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.675356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.875356 (E_RNA) where: Base-Base interactions energy: -626.242 where: short stacking energy: -249.874 Base-Backbone interact. energy: -1.134 local terms energy: -273.498951 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -62.619 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -68.911 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: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -977.140812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.140812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.340812 (E_RNA) where: Base-Base interactions energy: -575.544 where: short stacking energy: -255.263 Base-Backbone interact. energy: 0.919 local terms energy: -265.715039 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -72.541 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: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -948.328294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.328294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.528294 (E_RNA) where: Base-Base interactions energy: -546.945 where: short stacking energy: -249.161 Base-Backbone interact. energy: -0.861 local terms energy: -263.721925 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -59.931 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -61.413 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: 373 Temperature: 1.050000 Total energy: -893.658526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.658526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.658526 (E_RNA) where: Base-Base interactions energy: -511.785 where: short stacking energy: -237.875 Base-Backbone interact. energy: 0.299 local terms energy: -247.172860 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -60.614 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: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -865.990869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.990869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.990869 (E_RNA) where: Base-Base interactions energy: -496.874 where: short stacking energy: -218.035 Base-Backbone interact. energy: -1.431 local terms energy: -232.685584 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -56.559 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: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -857.292481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.292481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.692481 (E_RNA) where: Base-Base interactions energy: -517.522 where: short stacking energy: -214.264 Base-Backbone interact. energy: -0.070 local terms energy: -210.099907 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -45.176 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: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -828.427533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.427533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.227533 (E_RNA) where: Base-Base interactions energy: -476.367 where: short stacking energy: -207.058 Base-Backbone interact. energy: 3.452 local terms energy: -222.312858 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -53.393 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: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -766.473189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.473189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.073189 (E_RNA) where: Base-Base interactions energy: -427.520 where: short stacking energy: -183.748 Base-Backbone interact. energy: -1.636 local terms energy: -205.916929 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -33.520 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: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -709.388219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.388219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.388219 (E_RNA) where: Base-Base interactions energy: -415.599 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.934 local terms energy: -157.855466 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -26.528 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: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -732.059334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.059334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.259334 (E_RNA) where: Base-Base interactions energy: -417.406 where: short stacking energy: -176.515 Base-Backbone interact. energy: 0.882 local terms energy: -187.735794 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -43.799 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: 374 Temperature: 0.900000 Total energy: -1061.503341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.503341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.503341 (E_RNA) where: Base-Base interactions energy: -636.111 where: short stacking energy: -282.893 Base-Backbone interact. energy: -1.497 local terms energy: -288.894680 where: bonds (distance) C4'-P energy: -59.560 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -43.095 tors. eta vs tors. theta energy: -80.155 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: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -979.991974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.991974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.991974 (E_RNA) where: Base-Base interactions energy: -574.282 where: short stacking energy: -232.989 Base-Backbone interact. energy: -2.250 local terms energy: -268.459411 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -59.509 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -73.865 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: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -943.708384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.708384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.508384 (E_RNA) where: Base-Base interactions energy: -544.859 where: short stacking energy: -248.018 Base-Backbone interact. energy: -0.296 local terms energy: -265.353176 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -63.076 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: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -883.577608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.577608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.777608 (E_RNA) where: Base-Base interactions energy: -491.811 where: short stacking energy: -212.625 Base-Backbone interact. energy: -0.754 local terms energy: -254.213048 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -59.233 flat angles P-C4'-P energy: -42.455 tors. eta vs tors. theta energy: -56.073 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: 374 Temperature: 1.100000 Total energy: -878.867474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.867474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.067474 (E_RNA) where: Base-Base interactions energy: -498.719 where: short stacking energy: -224.265 Base-Backbone interact. energy: -1.038 local terms energy: -242.310467 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -58.819 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -60.546 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: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -857.763025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.763025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.163025 (E_RNA) where: Base-Base interactions energy: -507.740 where: short stacking energy: -209.268 Base-Backbone interact. energy: 0.118 local terms energy: -220.541916 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -52.398 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: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -836.901146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.901146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.901146 (E_RNA) where: Base-Base interactions energy: -480.358 where: short stacking energy: -215.777 Base-Backbone interact. energy: -0.691 local terms energy: -220.852408 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -50.838 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: 374 Temperature: 1.250000 Total energy: -772.615735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.615735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.615735 (E_RNA) where: Base-Base interactions energy: -436.504 where: short stacking energy: -178.565 Base-Backbone interact. energy: -0.395 local terms energy: -200.717336 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -39.749 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: 374 Temperature: 1.300000 Total energy: -727.672460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.672460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.672460 (E_RNA) where: Base-Base interactions energy: -425.041 where: short stacking energy: -175.525 Base-Backbone interact. energy: 0.251 local terms energy: -176.882430 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -30.680 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: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -734.086692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.086692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.886692 (E_RNA) where: Base-Base interactions energy: -400.368 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.359 local terms energy: -200.159868 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -32.717 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: 375 Temperature: 0.900000 Total energy: -1053.694136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.694136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.694136 (E_RNA) where: Base-Base interactions energy: -627.151 where: short stacking energy: -276.274 Base-Backbone interact. energy: -0.985 local terms energy: -290.557949 where: bonds (distance) C4'-P energy: -56.244 bonds (distance) P-C4' energy: -61.277 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -74.546 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: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1001.536176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.536176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.336176 (E_RNA) where: Base-Base interactions energy: -589.197 where: short stacking energy: -259.953 Base-Backbone interact. energy: 0.791 local terms energy: -279.930917 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -56.098 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -69.494 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: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -979.903620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.903620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.903620 (E_RNA) where: Base-Base interactions energy: -576.784 where: short stacking energy: -245.390 Base-Backbone interact. energy: -1.690 local terms energy: -266.429724 where: bonds (distance) C4'-P energy: -53.907 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -43.395 tors. eta vs tors. theta energy: -66.388 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: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -882.150925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.150925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.150925 (E_RNA) where: Base-Base interactions energy: -504.032 where: short stacking energy: -227.012 Base-Backbone interact. energy: -0.301 local terms energy: -242.817792 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -54.843 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: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -890.467806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.467806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.467806 (E_RNA) where: Base-Base interactions energy: -508.753 where: short stacking energy: -237.525 Base-Backbone interact. energy: -1.597 local terms energy: -245.118608 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -61.696 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -61.356 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: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -856.854536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.854536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.054536 (E_RNA) where: Base-Base interactions energy: -504.286 where: short stacking energy: -197.295 Base-Backbone interact. energy: -1.043 local terms energy: -223.725682 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -53.910 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -47.784 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: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -825.342993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.342993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.342993 (E_RNA) where: Base-Base interactions energy: -454.988 where: short stacking energy: -189.816 Base-Backbone interact. energy: -0.647 local terms energy: -234.707508 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -52.417 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: 375 Temperature: 1.250000 Total energy: -773.347460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.347460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.347460 (E_RNA) where: Base-Base interactions energy: -443.344 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.817 local terms energy: -194.186697 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -39.976 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: 375 Temperature: 1.300000 Total energy: -779.153035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.153035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.353035 (E_RNA) where: Base-Base interactions energy: -445.592 where: short stacking energy: -185.827 Base-Backbone interact. energy: 1.803 local terms energy: -207.563872 where: bonds (distance) C4'-P energy: -51.848 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -32.810 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: 375 Temperature: 1.350000 Total energy: -738.472304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.472304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.472304 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.860 local terms energy: -191.364506 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -40.938 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: 376 Temperature: 0.900000 Total energy: -1051.050819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.050819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.250819 (E_RNA) where: Base-Base interactions energy: -630.452 where: short stacking energy: -274.872 Base-Backbone interact. energy: 0.639 local terms energy: -284.437724 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -58.441 flat angles P-C4'-P energy: -44.811 tors. eta vs tors. theta energy: -72.943 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: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -983.503092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.503092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.703092 (E_RNA) where: Base-Base interactions energy: -570.715 where: short stacking energy: -266.313 Base-Backbone interact. energy: -0.966 local terms energy: -275.021945 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -73.263 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: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -986.831437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.831437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.631437 (E_RNA) where: Base-Base interactions energy: -595.118 where: short stacking energy: -240.711 Base-Backbone interact. energy: -1.680 local terms energy: -256.833350 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -62.196 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: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -904.534246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.534246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.534246 (E_RNA) where: Base-Base interactions energy: -507.498 where: short stacking energy: -224.779 Base-Backbone interact. energy: -0.434 local terms energy: -261.601705 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -62.558 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: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -895.298763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.298763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.298763 (E_RNA) where: Base-Base interactions energy: -535.535 where: short stacking energy: -243.058 Base-Backbone interact. energy: -1.285 local terms energy: -232.478797 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -53.799 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: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -879.632074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.632074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.832074 (E_RNA) where: Base-Base interactions energy: -497.980 where: short stacking energy: -215.870 Base-Backbone interact. energy: 2.185 local terms energy: -247.037420 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -60.803 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -64.507 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: 376 Temperature: 1.200000 Total energy: -771.069374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.069374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.069374 (E_RNA) where: Base-Base interactions energy: -433.193 where: short stacking energy: -176.697 Base-Backbone interact. energy: -1.196 local terms energy: -201.680585 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -37.958 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: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -824.685102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.685102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.685102 (E_RNA) where: Base-Base interactions energy: -460.889 where: short stacking energy: -196.350 Base-Backbone interact. energy: -0.976 local terms energy: -227.819907 where: bonds (distance) C4'-P energy: -53.542 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -44.838 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: 376 Temperature: 1.300000 Total energy: -757.158865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.158865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.558865 (E_RNA) where: Base-Base interactions energy: -434.800 where: short stacking energy: -191.112 Base-Backbone interact. energy: 1.096 local terms energy: -193.855442 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -38.920 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: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -722.490406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.490406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.290406 (E_RNA) where: Base-Base interactions energy: -404.900 where: short stacking energy: -158.542 Base-Backbone interact. energy: 3.683 local terms energy: -197.074155 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -34.157 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: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1048.414165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.414165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.614165 (E_RNA) where: Base-Base interactions energy: -620.827 where: short stacking energy: -269.192 Base-Backbone interact. energy: -2.357 local terms energy: -288.430136 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -58.519 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -82.528 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: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -976.722338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.722338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.922338 (E_RNA) where: Base-Base interactions energy: -577.156 where: short stacking energy: -236.188 Base-Backbone interact. energy: -4.577 local terms energy: -258.188663 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -57.597 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: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -980.048770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.048770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.048770 (E_RNA) where: Base-Base interactions energy: -580.275 where: short stacking energy: -266.411 Base-Backbone interact. energy: 1.943 local terms energy: -266.717334 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -74.386 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: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -900.710400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.710400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.310400 (E_RNA) where: Base-Base interactions energy: -534.362 where: short stacking energy: -218.624 Base-Backbone interact. energy: 1.241 local terms energy: -236.188950 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -53.389 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: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -883.430500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.430500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.630500 (E_RNA) where: Base-Base interactions energy: -504.922 where: short stacking energy: -234.559 Base-Backbone interact. energy: -0.340 local terms energy: -241.367747 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -58.484 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: 377 Temperature: 1.150000 Total energy: -870.249948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.249948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.449948 (E_RNA) where: Base-Base interactions energy: -489.228 where: short stacking energy: -214.504 Base-Backbone interact. energy: -0.330 local terms energy: -243.892306 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -58.493 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: 377 Temperature: 1.200000 Total energy: -770.710178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.710178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.110178 (E_RNA) where: Base-Base interactions energy: -427.714 where: short stacking energy: -184.963 Base-Backbone interact. energy: -0.407 local terms energy: -212.989142 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -45.473 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: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -829.297131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.297131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.097131 (E_RNA) where: Base-Base interactions energy: -460.283 where: short stacking energy: -198.834 Base-Backbone interact. energy: -0.678 local terms energy: -235.135356 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -58.644 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: 377 Temperature: 1.300000 Total energy: -766.469475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.469475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.469475 (E_RNA) where: Base-Base interactions energy: -416.398 where: short stacking energy: -172.630 Base-Backbone interact. energy: -1.374 local terms energy: -213.697866 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -45.733 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: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -724.350397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.350397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.350397 (E_RNA) where: Base-Base interactions energy: -401.625 where: short stacking energy: -158.976 Base-Backbone interact. energy: 0.286 local terms energy: -188.011170 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -30.576 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: 378 Temperature: 0.900000 Total energy: -1048.447292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.447292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.647292 (E_RNA) where: Base-Base interactions energy: -638.356 where: short stacking energy: -279.104 Base-Backbone interact. energy: -0.038 local terms energy: -273.252856 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -58.354 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -41.448 tors. eta vs tors. theta energy: -74.042 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: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1002.572819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.572819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.572819 (E_RNA) where: Base-Base interactions energy: -605.874 where: short stacking energy: -261.727 Base-Backbone interact. energy: -1.375 local terms energy: -260.323521 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -65.593 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -69.828 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: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -969.514427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.514427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.514427 (E_RNA) where: Base-Base interactions energy: -574.241 where: short stacking energy: -270.270 Base-Backbone interact. energy: 0.007 local terms energy: -260.280710 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -60.686 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -73.541 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: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -906.937410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.937410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.137410 (E_RNA) where: Base-Base interactions energy: -531.712 where: short stacking energy: -216.606 Base-Backbone interact. energy: -0.186 local terms energy: -247.239419 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -61.266 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -58.646 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: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -857.892450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.892450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.692450 (E_RNA) where: Base-Base interactions energy: -491.433 where: short stacking energy: -223.245 Base-Backbone interact. energy: -1.042 local terms energy: -232.217161 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -59.140 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -52.817 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: 378 Temperature: 1.150000 Total energy: -849.985131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.985131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.185131 (E_RNA) where: Base-Base interactions energy: -485.589 where: short stacking energy: -222.069 Base-Backbone interact. energy: 0.416 local terms energy: -228.012129 where: bonds (distance) C4'-P energy: -50.951 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -52.216 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: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -826.445471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.445471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.445471 (E_RNA) where: Base-Base interactions energy: -487.119 where: short stacking energy: -208.303 Base-Backbone interact. energy: 3.685 local terms energy: -208.011889 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -48.647 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: 378 Temperature: 1.250000 Total energy: -750.476582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.476582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.676582 (E_RNA) where: Base-Base interactions energy: -420.923 where: short stacking energy: -181.160 Base-Backbone interact. energy: -1.257 local terms energy: -191.496274 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -41.814 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: 378 Temperature: 1.300000 Total energy: -735.441570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.441570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.641570 (E_RNA) where: Base-Base interactions energy: -401.973 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.991 local terms energy: -204.677697 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -45.501 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: 378 Temperature: 1.350000 Total energy: -750.335631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.335631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.135631 (E_RNA) where: Base-Base interactions energy: -438.034 where: short stacking energy: -164.179 Base-Backbone interact. energy: 3.488 local terms energy: -182.589256 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -35.965 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: 379 Temperature: 0.900000 Total energy: -1061.464351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.464351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.664351 (E_RNA) where: Base-Base interactions energy: -640.857 where: short stacking energy: -284.752 Base-Backbone interact. energy: -1.359 local terms energy: -282.448416 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -44.360 tors. eta vs tors. theta energy: -77.050 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: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -992.282522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.282522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.482522 (E_RNA) where: Base-Base interactions energy: -607.673 where: short stacking energy: -243.993 Base-Backbone interact. energy: -3.158 local terms energy: -244.651125 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -60.996 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: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -985.289752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.289752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.289752 (E_RNA) where: Base-Base interactions energy: -566.687 where: short stacking energy: -270.376 Base-Backbone interact. energy: -0.454 local terms energy: -283.148727 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -57.759 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -83.988 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: 379 Temperature: 1.050000 Total energy: -875.221472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.221472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.821472 (E_RNA) where: Base-Base interactions energy: -496.219 where: short stacking energy: -214.511 Base-Backbone interact. energy: -1.525 local terms energy: -246.076806 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -60.983 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: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -906.367074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.367074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.767074 (E_RNA) where: Base-Base interactions energy: -523.000 where: short stacking energy: -213.543 Base-Backbone interact. energy: -0.338 local terms energy: -253.429728 where: bonds (distance) C4'-P energy: -60.878 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -51.898 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: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -843.175366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.175366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.375366 (E_RNA) where: Base-Base interactions energy: -487.131 where: short stacking energy: -203.476 Base-Backbone interact. energy: 0.148 local terms energy: -219.392361 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -47.841 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: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -825.966043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.966043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.966043 (E_RNA) where: Base-Base interactions energy: -471.040 where: short stacking energy: -209.866 Base-Backbone interact. energy: -1.672 local terms energy: -218.253573 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -49.344 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: 379 Temperature: 1.250000 Total energy: -777.527307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.527307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.527307 (E_RNA) where: Base-Base interactions energy: -440.027 where: short stacking energy: -181.298 Base-Backbone interact. energy: -1.467 local terms energy: -201.033171 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -37.425 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: 379 Temperature: 1.300000 Total energy: -723.675432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.675432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.075432 (E_RNA) where: Base-Base interactions energy: -386.463 where: short stacking energy: -165.609 Base-Backbone interact. energy: 0.645 local terms energy: -208.257731 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -33.103 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: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -726.454252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.454252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.654252 (E_RNA) where: Base-Base interactions energy: -409.868 where: short stacking energy: -163.840 Base-Backbone interact. energy: -0.599 local terms energy: -179.187513 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -30.642 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: 380 Temperature: 0.900000 Total energy: -1058.029563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.029563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.029563 (E_RNA) where: Base-Base interactions energy: -644.609 where: short stacking energy: -290.096 Base-Backbone interact. energy: 0.386 local terms energy: -278.806493 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -57.717 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -74.120 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: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1019.294159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.294159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.494159 (E_RNA) where: Base-Base interactions energy: -606.718 where: short stacking energy: -247.762 Base-Backbone interact. energy: -2.527 local terms energy: -273.248940 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -71.072 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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -943.251531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.251531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.451531 (E_RNA) where: Base-Base interactions energy: -553.536 where: short stacking energy: -238.756 Base-Backbone interact. energy: -0.522 local terms energy: -252.393094 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -64.549 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: 380 Temperature: 1.050000 Total energy: -898.318120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.318120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.318120 (E_RNA) where: Base-Base interactions energy: -515.162 where: short stacking energy: -220.591 Base-Backbone interact. energy: 0.744 local terms energy: -248.899704 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -50.186 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: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -890.063994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.063994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.263994 (E_RNA) where: Base-Base interactions energy: -530.048 where: short stacking energy: -219.669 Base-Backbone interact. energy: 0.386 local terms energy: -232.602458 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -54.695 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) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -831.196994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.196994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.996994 (E_RNA) where: Base-Base interactions energy: -459.483 where: short stacking energy: -189.829 Base-Backbone interact. energy: -3.073 local terms energy: -235.440978 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -45.180 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: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -781.044684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.044684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.644684 (E_RNA) where: Base-Base interactions energy: -429.975 where: short stacking energy: -184.684 Base-Backbone interact. energy: 1.403 local terms energy: -221.072884 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -42.982 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: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -816.693123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.693123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.293123 (E_RNA) where: Base-Base interactions energy: -465.971 where: short stacking energy: -197.455 Base-Backbone interact. energy: 0.518 local terms energy: -219.840171 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -47.122 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: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -739.339757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.339757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.739757 (E_RNA) where: Base-Base interactions energy: -405.472 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.796 local terms energy: -203.471429 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -31.636 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: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -726.288799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.288799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.488799 (E_RNA) where: Base-Base interactions energy: -391.643 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.012 local terms energy: -206.833909 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -40.518 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: 381 Temperature: 0.900000 Total energy: -1055.118068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.118068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.118068 (E_RNA) where: Base-Base interactions energy: -626.434 where: short stacking energy: -287.814 Base-Backbone interact. energy: -0.296 local terms energy: -293.387888 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -59.821 flat angles P-C4'-P energy: -46.289 tors. eta vs tors. theta energy: -80.989 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: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1019.781098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.781098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.981098 (E_RNA) where: Base-Base interactions energy: -618.421 where: short stacking energy: -269.231 Base-Backbone interact. energy: -1.706 local terms energy: -262.853770 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -57.641 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -73.359 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: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -974.174313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.174313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.174313 (E_RNA) where: Base-Base interactions energy: -585.039 where: short stacking energy: -274.391 Base-Backbone interact. energy: -0.982 local terms energy: -253.154117 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -79.227 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: 381 Temperature: 1.050000 Total energy: -900.784680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.784680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.784680 (E_RNA) where: Base-Base interactions energy: -515.051 where: short stacking energy: -238.849 Base-Backbone interact. energy: -0.532 local terms energy: -250.201621 where: bonds (distance) C4'-P energy: -50.331 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -66.450 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: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -891.747548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.747548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.147548 (E_RNA) where: Base-Base interactions energy: -535.172 where: short stacking energy: -224.619 Base-Backbone interact. energy: 0.285 local terms energy: -227.260323 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -65.142 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: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -831.844455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.844455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.444455 (E_RNA) where: Base-Base interactions energy: -476.877 where: short stacking energy: -204.482 Base-Backbone interact. energy: -0.080 local terms energy: -223.487095 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -52.058 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: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -791.382254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.382254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.782254 (E_RNA) where: Base-Base interactions energy: -449.413 where: short stacking energy: -178.918 Base-Backbone interact. energy: 2.996 local terms energy: -215.364892 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -41.359 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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -818.828251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.828251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.828251 (E_RNA) where: Base-Base interactions energy: -462.246 where: short stacking energy: -203.205 Base-Backbone interact. energy: 0.131 local terms energy: -230.713287 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -61.940 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: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -746.268964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.268964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.068964 (E_RNA) where: Base-Base interactions energy: -400.761 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.924 local terms energy: -211.383821 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -37.990 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: 381 Temperature: 1.350000 Total energy: -715.314073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.314073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.114073 (E_RNA) where: Base-Base interactions energy: -392.171 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.735 local terms energy: -189.207789 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -32.184 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: 382 Temperature: 0.900000 Total energy: -1044.241199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.241199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.441199 (E_RNA) where: Base-Base interactions energy: -639.019 where: short stacking energy: -279.462 Base-Backbone interact. energy: -1.296 local terms energy: -267.126268 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -76.143 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: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -994.479833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.479833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.079833 (E_RNA) where: Base-Base interactions energy: -593.820 where: short stacking energy: -248.704 Base-Backbone interact. energy: -2.191 local terms energy: -267.068901 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -46.545 tors. eta vs tors. theta energy: -65.664 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: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -965.358923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.358923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.558923 (E_RNA) where: Base-Base interactions energy: -556.838 where: short stacking energy: -248.826 Base-Backbone interact. energy: 3.242 local terms energy: -274.963262 where: bonds (distance) C4'-P energy: -52.560 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -64.109 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -72.022 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: 382 Temperature: 1.050000 Total energy: -922.330223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.330223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.330223 (E_RNA) where: Base-Base interactions energy: -530.777 where: short stacking energy: -240.717 Base-Backbone interact. energy: -0.216 local terms energy: -256.337879 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -63.383 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: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -895.293784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.293784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.893784 (E_RNA) where: Base-Base interactions energy: -534.558 where: short stacking energy: -242.384 Base-Backbone interact. energy: -0.994 local terms energy: -228.341288 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -58.539 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: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -819.497124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.497124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.697124 (E_RNA) where: Base-Base interactions energy: -465.236 where: short stacking energy: -193.612 Base-Backbone interact. energy: 4.671 local terms energy: -222.132217 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -46.704 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: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -839.787242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.787242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.787242 (E_RNA) where: Base-Base interactions energy: -472.935 where: short stacking energy: -202.679 Base-Backbone interact. energy: -0.886 local terms energy: -230.966756 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -41.044 tors. eta vs tors. theta energy: -52.614 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: 382 Temperature: 1.250000 Total energy: -768.263454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.263454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.063454 (E_RNA) where: Base-Base interactions energy: -434.737 where: short stacking energy: -184.450 Base-Backbone interact. energy: -1.461 local terms energy: -198.866329 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -39.277 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: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -743.022951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.022951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.022951 (E_RNA) where: Base-Base interactions energy: -420.415 where: short stacking energy: -171.678 Base-Backbone interact. energy: 1.756 local terms energy: -198.364262 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -38.949 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: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -760.776344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.776344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.776344 (E_RNA) where: Base-Base interactions energy: -441.676 where: short stacking energy: -173.485 Base-Backbone interact. energy: -0.820 local terms energy: -183.281024 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -37.140 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: 383 Temperature: 0.900000 Total energy: -1041.713719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.713719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.913719 (E_RNA) where: Base-Base interactions energy: -621.320 where: short stacking energy: -275.433 Base-Backbone interact. energy: -0.474 local terms energy: -283.119884 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -59.533 flat angles C4'-P-C4' energy: -58.165 flat angles P-C4'-P energy: -48.946 tors. eta vs tors. theta energy: -76.299 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: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -970.683898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.683898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.883898 (E_RNA) where: Base-Base interactions energy: -569.842 where: short stacking energy: -240.309 Base-Backbone interact. energy: -2.487 local terms energy: -261.554968 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -43.073 tors. eta vs tors. theta energy: -60.122 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: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -982.193470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.193470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.393470 (E_RNA) where: Base-Base interactions energy: -581.404 where: short stacking energy: -286.429 Base-Backbone interact. energy: 0.557 local terms energy: -264.546828 where: bonds (distance) C4'-P energy: -55.723 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -80.091 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: 383 Temperature: 1.050000 Total energy: -900.836021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.836021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.036021 (E_RNA) where: Base-Base interactions energy: -521.141 where: short stacking energy: -231.587 Base-Backbone interact. energy: 0.734 local terms energy: -243.628382 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -56.118 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: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -900.657721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.657721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.057721 (E_RNA) where: Base-Base interactions energy: -536.127 where: short stacking energy: -217.227 Base-Backbone interact. energy: -0.515 local terms energy: -234.416483 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -59.559 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: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -844.110070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.110070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.310070 (E_RNA) where: Base-Base interactions energy: -493.316 where: short stacking energy: -214.788 Base-Backbone interact. energy: -0.368 local terms energy: -213.626595 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -50.069 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: 383 Temperature: 1.200000 Total energy: -798.735324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.735324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.735324 (E_RNA) where: Base-Base interactions energy: -456.627 where: short stacking energy: -188.538 Base-Backbone interact. energy: 1.498 local terms energy: -208.606141 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -38.567 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: 383 Temperature: 1.250000 Total energy: -769.020462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.020462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.220462 (E_RNA) where: Base-Base interactions energy: -434.391 where: short stacking energy: -186.007 Base-Backbone interact. energy: -1.181 local terms energy: -205.648512 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -34.989 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: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -719.363668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.363668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.163668 (E_RNA) where: Base-Base interactions energy: -396.418 where: short stacking energy: -164.563 Base-Backbone interact. energy: 0.158 local terms energy: -198.903980 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -36.321 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: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -756.580811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.580811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.580811 (E_RNA) where: Base-Base interactions energy: -405.889 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.254 local terms energy: -215.437840 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -57.555 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -42.059 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: 384 Temperature: 0.900000 Total energy: -1059.240145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.240145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.240145 (E_RNA) where: Base-Base interactions energy: -627.831 where: short stacking energy: -289.391 Base-Backbone interact. energy: -0.240 local terms energy: -296.169200 where: bonds (distance) C4'-P energy: -57.545 bonds (distance) P-C4' energy: -57.388 flat angles C4'-P-C4' energy: -61.081 flat angles P-C4'-P energy: -43.784 tors. eta vs tors. theta energy: -76.371 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: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -989.609352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.609352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.809352 (E_RNA) where: Base-Base interactions energy: -586.565 where: short stacking energy: -250.792 Base-Backbone interact. energy: -1.891 local terms energy: -264.353861 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -57.146 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -67.403 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: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -943.790017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.790017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.790017 (E_RNA) where: Base-Base interactions energy: -543.348 where: short stacking energy: -243.336 Base-Backbone interact. energy: -1.040 local terms energy: -264.401451 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -59.138 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -68.101 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: 384 Temperature: 1.050000 Total energy: -894.822512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.822512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.822512 (E_RNA) where: Base-Base interactions energy: -501.884 where: short stacking energy: -240.445 Base-Backbone interact. energy: -0.104 local terms energy: -257.833692 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -72.112 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: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -863.976919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.976919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.576919 (E_RNA) where: Base-Base interactions energy: -504.005 where: short stacking energy: -211.560 Base-Backbone interact. energy: -0.341 local terms energy: -228.230633 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -53.050 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: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -855.624063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.624063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.224063 (E_RNA) where: Base-Base interactions energy: -488.858 where: short stacking energy: -206.188 Base-Backbone interact. energy: -0.965 local terms energy: -234.401454 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -51.851 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: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -810.096266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.096266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.096266 (E_RNA) where: Base-Base interactions energy: -442.546 where: short stacking energy: -192.968 Base-Backbone interact. energy: -0.936 local terms energy: -231.614074 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -53.412 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: 384 Temperature: 1.250000 Total energy: -751.792485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.792485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.592485 (E_RNA) where: Base-Base interactions energy: -429.297 where: short stacking energy: -175.618 Base-Backbone interact. energy: 2.249 local terms energy: -191.544223 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -37.128 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: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -781.183125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.183125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.983125 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -183.016 Base-Backbone interact. energy: -0.227 local terms energy: -218.180161 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -44.157 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: 384 Temperature: 1.350000 Total energy: -706.347824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.347824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.347824 (E_RNA) where: Base-Base interactions energy: -395.914 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.143 local terms energy: -175.290647 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -31.440 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: 385 Temperature: 0.900000 Total energy: -1056.142889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.142889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.342889 (E_RNA) where: Base-Base interactions energy: -626.097 where: short stacking energy: -292.065 Base-Backbone interact. energy: -2.110 local terms energy: -291.136353 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -60.711 flat angles C4'-P-C4' energy: -63.559 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -82.816 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: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1012.765322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.765322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.965322 (E_RNA) where: Base-Base interactions energy: -612.365 where: short stacking energy: -249.772 Base-Backbone interact. energy: -0.141 local terms energy: -263.459607 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -63.230 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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -952.449279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.449279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.449279 (E_RNA) where: Base-Base interactions energy: -562.318 where: short stacking energy: -251.806 Base-Backbone interact. energy: -1.081 local terms energy: -254.049730 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -71.735 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: 385 Temperature: 1.050000 Total energy: -911.306021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.306021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.106021 (E_RNA) where: Base-Base interactions energy: -512.400 where: short stacking energy: -242.726 Base-Backbone interact. energy: -0.539 local terms energy: -265.167439 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -60.734 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -70.252 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: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -867.832379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.832379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.432379 (E_RNA) where: Base-Base interactions energy: -499.422 where: short stacking energy: -223.773 Base-Backbone interact. energy: 0.054 local terms energy: -237.064087 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -56.633 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: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -864.656527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.656527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.056527 (E_RNA) where: Base-Base interactions energy: -497.344 where: short stacking energy: -201.758 Base-Backbone interact. energy: -1.751 local terms energy: -235.961205 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -47.737 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: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -812.175396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.175396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.575396 (E_RNA) where: Base-Base interactions energy: -469.007 where: short stacking energy: -193.145 Base-Backbone interact. energy: -2.509 local terms energy: -211.059699 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -41.176 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: 385 Temperature: 1.250000 Total energy: -787.325988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.325988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.325988 (E_RNA) where: Base-Base interactions energy: -444.837 where: short stacking energy: -182.003 Base-Backbone interact. energy: 1.261 local terms energy: -208.750236 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -37.893 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: 385 Temperature: 1.300000 Total energy: -750.033901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.033901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.633901 (E_RNA) where: Base-Base interactions energy: -424.615 where: short stacking energy: -180.437 Base-Backbone interact. energy: -0.908 local terms energy: -202.111385 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: -122.400 (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: -708.432378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.432378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.832378 (E_RNA) where: Base-Base interactions energy: -380.538 where: short stacking energy: -156.816 Base-Backbone interact. energy: -1.577 local terms energy: -196.716593 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -40.516 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: -1063.594499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.594499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.794499 (E_RNA) where: Base-Base interactions energy: -638.883 where: short stacking energy: -284.869 Base-Backbone interact. energy: 1.529 local terms energy: -289.440666 where: bonds (distance) C4'-P energy: -56.377 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -49.156 tors. eta vs tors. theta energy: -80.367 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: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1022.933563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.933563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.933563 (E_RNA) where: Base-Base interactions energy: -623.852 where: short stacking energy: -259.743 Base-Backbone interact. energy: -1.054 local terms energy: -263.027644 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -72.494 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: 386 Temperature: 1.000000 Total energy: -940.521012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.521012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.721012 (E_RNA) where: Base-Base interactions energy: -526.364 where: short stacking energy: -244.992 Base-Backbone interact. energy: -0.223 local terms energy: -277.134414 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -56.221 flat angles C4'-P-C4' energy: -62.135 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -65.653 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: 386 Temperature: 1.050000 Total energy: -923.582137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.582137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.582137 (E_RNA) where: Base-Base interactions energy: -540.044 where: short stacking energy: -239.622 Base-Backbone interact. energy: -1.263 local terms energy: -247.275706 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -70.832 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: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -869.488869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.488869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.288869 (E_RNA) where: Base-Base interactions energy: -494.876 where: short stacking energy: -209.767 Base-Backbone interact. energy: -0.574 local terms energy: -240.838930 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -54.140 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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -859.375060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.375060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.775060 (E_RNA) where: Base-Base interactions energy: -492.866 where: short stacking energy: -206.834 Base-Backbone interact. energy: -0.277 local terms energy: -236.632920 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -52.555 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: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -839.750218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.750218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.350218 (E_RNA) where: Base-Base interactions energy: -475.473 where: short stacking energy: -198.319 Base-Backbone interact. energy: -0.969 local terms energy: -231.908222 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -48.265 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: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -760.340585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.340585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.340585 (E_RNA) where: Base-Base interactions energy: -429.779 where: short stacking energy: -176.586 Base-Backbone interact. energy: -1.082 local terms energy: -194.479320 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -40.854 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: 386 Temperature: 1.300000 Total energy: -732.090547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.090547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.290547 (E_RNA) where: Base-Base interactions energy: -397.067 where: short stacking energy: -168.241 Base-Backbone interact. energy: -1.163 local terms energy: -206.061159 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -46.078 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: 386 Temperature: 1.350000 Total energy: -726.714315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.714315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.514315 (E_RNA) where: Base-Base interactions energy: -421.252 where: short stacking energy: -179.357 Base-Backbone interact. energy: 0.307 local terms energy: -181.569647 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -37.123 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: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1065.053339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.053339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.253339 (E_RNA) where: Base-Base interactions energy: -654.870 where: short stacking energy: -277.317 Base-Backbone interact. energy: 1.210 local terms energy: -274.593955 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -45.965 tors. eta vs tors. theta energy: -72.341 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: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1007.047856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.047856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.247856 (E_RNA) where: Base-Base interactions energy: -616.714 where: short stacking energy: -254.789 Base-Backbone interact. energy: -2.150 local terms energy: -251.384534 where: bonds (distance) C4'-P energy: -54.656 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -65.132 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: 387 Temperature: 1.000000 Total energy: -918.719901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.719901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.319901 (E_RNA) where: Base-Base interactions energy: -518.195 where: short stacking energy: -246.934 Base-Backbone interact. energy: -0.137 local terms energy: -268.988522 where: bonds (distance) C4'-P energy: -52.784 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -59.116 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -70.485 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: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -940.281623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.281623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.081623 (E_RNA) where: Base-Base interactions energy: -533.288 where: short stacking energy: -243.290 Base-Backbone interact. energy: 0.053 local terms energy: -273.847369 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -72.017 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: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -906.259208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.259208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.459208 (E_RNA) where: Base-Base interactions energy: -510.663 where: short stacking energy: -235.109 Base-Backbone interact. energy: -1.185 local terms energy: -257.610810 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -63.872 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -64.266 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: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -861.476013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.476013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.876013 (E_RNA) where: Base-Base interactions energy: -513.451 where: short stacking energy: -224.666 Base-Backbone interact. energy: -0.497 local terms energy: -217.927760 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -46.273 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: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -826.144513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.144513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.944513 (E_RNA) where: Base-Base interactions energy: -468.231 where: short stacking energy: -190.675 Base-Backbone interact. energy: -0.516 local terms energy: -224.197691 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -42.235 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: 387 Temperature: 1.250000 Total energy: -788.877274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.877274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.277274 (E_RNA) where: Base-Base interactions energy: -444.910 where: short stacking energy: -196.441 Base-Backbone interact. energy: 0.470 local terms energy: -214.837321 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -53.838 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: 387 Temperature: 1.300000 Total energy: -720.478770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.478770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.878770 (E_RNA) where: Base-Base interactions energy: -402.470 where: short stacking energy: -167.253 Base-Backbone interact. energy: -1.128 local terms energy: -187.280322 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -27.851 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: 387 Temperature: 1.350000 Total energy: -723.890223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.890223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.290223 (E_RNA) where: Base-Base interactions energy: -410.813 where: short stacking energy: -163.817 Base-Backbone interact. energy: -1.642 local terms energy: -190.835559 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1062.610539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.610539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.410539 (E_RNA) where: Base-Base interactions energy: -653.505 where: short stacking energy: -262.168 Base-Backbone interact. energy: 0.083 local terms energy: -275.988484 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -59.572 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -77.285 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: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1008.954762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.954762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.954762 (E_RNA) where: Base-Base interactions energy: -604.076 where: short stacking energy: -245.099 Base-Backbone interact. energy: -0.188 local terms energy: -269.690301 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -59.118 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -68.745 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: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -967.177918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.177918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.177918 (E_RNA) where: Base-Base interactions energy: -562.294 where: short stacking energy: -261.607 Base-Backbone interact. energy: 0.250 local terms energy: -270.133883 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -79.068 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: 388 Temperature: 1.050000 Total energy: -906.884114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.884114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.684114 (E_RNA) where: Base-Base interactions energy: -526.250 where: short stacking energy: -237.508 Base-Backbone interact. energy: 0.512 local terms energy: -247.945461 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -64.542 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: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -881.395378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.395378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.195378 (E_RNA) where: Base-Base interactions energy: -523.365 where: short stacking energy: -229.717 Base-Backbone interact. energy: -0.298 local terms energy: -233.532742 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -51.617 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: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -855.972788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.972788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.772788 (E_RNA) where: Base-Base interactions energy: -494.054 where: short stacking energy: -212.883 Base-Backbone interact. energy: -0.282 local terms energy: -228.436405 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -61.770 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -52.202 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: 388 Temperature: 1.200000 Total energy: -831.303912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.303912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.503912 (E_RNA) where: Base-Base interactions energy: -470.707 where: short stacking energy: -192.953 Base-Backbone interact. energy: 5.127 local terms energy: -228.923907 where: bonds (distance) C4'-P energy: -51.491 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -46.067 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: 388 Temperature: 1.250000 Total energy: -788.062290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.062290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.662290 (E_RNA) where: Base-Base interactions energy: -442.813 where: short stacking energy: -192.596 Base-Backbone interact. energy: -0.591 local terms energy: -213.258556 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -47.124 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: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -733.280307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.280307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.480307 (E_RNA) where: Base-Base interactions energy: -409.922 where: short stacking energy: -181.360 Base-Backbone interact. energy: -0.773 local terms energy: -194.784974 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -37.139 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: 388 Temperature: 1.350000 Total energy: -740.345988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.345988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.545988 (E_RNA) where: Base-Base interactions energy: -418.075 where: short stacking energy: -172.617 Base-Backbone interact. energy: 0.569 local terms energy: -195.040113 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -34.009 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: 389 Temperature: 0.900000 Total energy: -1063.803832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.803832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.803832 (E_RNA) where: Base-Base interactions energy: -641.308 where: short stacking energy: -275.613 Base-Backbone interact. energy: -0.293 local terms energy: -287.203076 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -59.443 flat angles P-C4'-P energy: -46.725 tors. eta vs tors. theta energy: -74.439 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: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1030.200369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.200369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.200369 (E_RNA) where: Base-Base interactions energy: -618.754 where: short stacking energy: -270.273 Base-Backbone interact. energy: -2.116 local terms energy: -274.330534 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -59.115 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -76.010 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: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -979.333669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.333669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.333669 (E_RNA) where: Base-Base interactions energy: -583.512 where: short stacking energy: -260.680 Base-Backbone interact. energy: -0.461 local terms energy: -260.360713 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -72.220 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: 389 Temperature: 1.050000 Total energy: -906.819585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.819585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.019585 (E_RNA) where: Base-Base interactions energy: -501.598 where: short stacking energy: -223.868 Base-Backbone interact. energy: -0.861 local terms energy: -267.560227 where: bonds (distance) C4'-P energy: -55.573 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -64.843 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: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -866.039178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.039178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.439178 (E_RNA) where: Base-Base interactions energy: -510.972 where: short stacking energy: -225.727 Base-Backbone interact. energy: -0.276 local terms energy: -225.191205 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -55.724 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: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -858.410567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.410567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.210567 (E_RNA) where: Base-Base interactions energy: -490.664 where: short stacking energy: -213.261 Base-Backbone interact. energy: 0.136 local terms energy: -234.682851 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -61.263 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: 389 Temperature: 1.200000 Total energy: -835.382902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.382902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.582902 (E_RNA) where: Base-Base interactions energy: -491.589 where: short stacking energy: -204.613 Base-Backbone interact. energy: -1.344 local terms energy: -205.650319 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -51.672 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: 389 Temperature: 1.250000 Total energy: -781.833356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.833356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.233356 (E_RNA) where: Base-Base interactions energy: -434.277 where: short stacking energy: -189.141 Base-Backbone interact. energy: -0.642 local terms energy: -217.314398 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -40.083 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: 389 Temperature: 1.300000 Total energy: -742.496272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.496272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.896272 (E_RNA) where: Base-Base interactions energy: -412.757 where: short stacking energy: -167.672 Base-Backbone interact. energy: -1.607 local terms energy: -198.532023 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -38.429 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: 389 Temperature: 1.350000 Total energy: -783.252327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.252327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.052327 (E_RNA) where: Base-Base interactions energy: -448.971 where: short stacking energy: -184.142 Base-Backbone interact. energy: 2.795 local terms energy: -203.876322 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -46.706 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: 390 Temperature: 0.900000 Total energy: -1051.856647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.856647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.056647 (E_RNA) where: Base-Base interactions energy: -633.556 where: short stacking energy: -277.756 Base-Backbone interact. energy: -0.792 local terms energy: -280.708498 where: bonds (distance) C4'-P energy: -52.783 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -78.336 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: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1000.536242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.536242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.536242 (E_RNA) where: Base-Base interactions energy: -594.467 where: short stacking energy: -235.151 Base-Backbone interact. energy: -1.192 local terms energy: -269.876815 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -59.645 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -64.533 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: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -986.362654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.362654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.362654 (E_RNA) where: Base-Base interactions energy: -569.495 where: short stacking energy: -269.800 Base-Backbone interact. energy: -0.710 local terms energy: -281.158248 where: bonds (distance) C4'-P energy: -53.895 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -60.899 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -80.415 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: 390 Temperature: 1.050000 Total energy: -889.327015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.327015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.527015 (E_RNA) where: Base-Base interactions energy: -511.851 where: short stacking energy: -226.305 Base-Backbone interact. energy: 0.696 local terms energy: -241.371571 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -58.365 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -51.325 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: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -901.344353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.344353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.744353 (E_RNA) where: Base-Base interactions energy: -540.579 where: short stacking energy: -229.855 Base-Backbone interact. energy: -0.334 local terms energy: -230.830490 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -50.442 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: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -856.358487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.358487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.358487 (E_RNA) where: Base-Base interactions energy: -469.650 where: short stacking energy: -213.934 Base-Backbone interact. energy: -0.699 local terms energy: -251.009313 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -55.429 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -59.269 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: 390 Temperature: 1.200000 Total energy: -842.678258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.678258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.878258 (E_RNA) where: Base-Base interactions energy: -485.086 where: short stacking energy: -196.416 Base-Backbone interact. energy: -0.319 local terms energy: -220.473148 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -50.015 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: 390 Temperature: 1.250000 Total energy: -787.070171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.070171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.070171 (E_RNA) where: Base-Base interactions energy: -425.484 where: short stacking energy: -179.118 Base-Backbone interact. energy: 0.404 local terms energy: -226.990320 where: bonds (distance) C4'-P energy: -54.423 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -40.593 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: 390 Temperature: 1.300000 Total energy: -773.669173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.669173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.869173 (E_RNA) where: Base-Base interactions energy: -436.771 where: short stacking energy: -182.219 Base-Backbone interact. energy: 5.638 local terms energy: -214.736187 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -39.316 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: 390 Temperature: 1.350000 Total energy: -735.836182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.836182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.836182 (E_RNA) where: Base-Base interactions energy: -409.353 where: short stacking energy: -169.957 Base-Backbone interact. energy: 1.188 local terms energy: -201.671168 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -40.738 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: 391 Temperature: 0.900000 Total energy: -1027.690253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.690253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.690253 (E_RNA) where: Base-Base interactions energy: -608.574 where: short stacking energy: -269.175 Base-Backbone interact. energy: -2.710 local terms energy: -281.405780 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -56.061 flat angles C4'-P-C4' energy: -60.860 flat angles P-C4'-P energy: -41.404 tors. eta vs tors. theta energy: -75.052 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: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1006.247546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.247546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.447546 (E_RNA) where: Base-Base interactions energy: -605.179 where: short stacking energy: -253.161 Base-Backbone interact. energy: 1.286 local terms energy: -265.554391 where: bonds (distance) C4'-P energy: -57.928 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -66.522 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: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -966.368237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.368237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.568237 (E_RNA) where: Base-Base interactions energy: -560.560 where: short stacking energy: -264.602 Base-Backbone interact. energy: 0.802 local terms energy: -269.810344 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -41.344 tors. eta vs tors. theta energy: -78.582 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: 391 Temperature: 1.050000 Total energy: -901.088954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.088954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.688954 (E_RNA) where: Base-Base interactions energy: -503.227 where: short stacking energy: -215.615 Base-Backbone interact. energy: -1.753 local terms energy: -264.709245 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -69.731 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: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -872.916404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.916404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.916404 (E_RNA) where: Base-Base interactions energy: -519.580 where: short stacking energy: -223.548 Base-Backbone interact. energy: -0.609 local terms energy: -226.727185 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -51.365 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: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -845.679656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.679656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.679656 (E_RNA) where: Base-Base interactions energy: -484.234 where: short stacking energy: -209.059 Base-Backbone interact. energy: 1.580 local terms energy: -228.026203 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -50.304 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: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -836.078009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.078009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.278009 (E_RNA) where: Base-Base interactions energy: -462.782 where: short stacking energy: -192.169 Base-Backbone interact. energy: 1.752 local terms energy: -238.247883 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -53.818 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: 391 Temperature: 1.250000 Total energy: -803.818532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.818532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.618532 (E_RNA) where: Base-Base interactions energy: -460.721 where: short stacking energy: -192.858 Base-Backbone interact. energy: 3.047 local terms energy: -212.944127 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -45.196 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: -762.481922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.481922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.281922 (E_RNA) where: Base-Base interactions energy: -416.574 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.166 local terms energy: -212.541422 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -40.684 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: 391 Temperature: 1.350000 Total energy: -732.403795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.403795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.603795 (E_RNA) where: Base-Base interactions energy: -408.226 where: short stacking energy: -175.434 Base-Backbone interact. energy: -0.511 local terms energy: -195.866576 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -32.462 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: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1025.324047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.324047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.324047 (E_RNA) where: Base-Base interactions energy: -625.550 where: short stacking energy: -247.696 Base-Backbone interact. energy: -1.532 local terms energy: -263.242483 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -54.921 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -43.900 tors. eta vs tors. theta energy: -62.298 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: 392 Temperature: 0.950000 Total energy: -1019.622688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.622688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.422688 (E_RNA) where: Base-Base interactions energy: -611.059 where: short stacking energy: -267.793 Base-Backbone interact. energy: 4.726 local terms energy: -280.089415 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -76.657 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: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -965.000428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.000428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.200428 (E_RNA) where: Base-Base interactions energy: -568.843 where: short stacking energy: -265.303 Base-Backbone interact. energy: -0.243 local terms energy: -259.113754 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -72.294 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: 392 Temperature: 1.050000 Total energy: -896.707963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.707963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.707963 (E_RNA) where: Base-Base interactions energy: -515.308 where: short stacking energy: -215.841 Base-Backbone interact. energy: -1.120 local terms energy: -245.280132 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -54.651 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -53.035 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: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -882.937458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.937458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.137458 (E_RNA) where: Base-Base interactions energy: -503.837 where: short stacking energy: -216.433 Base-Backbone interact. energy: 5.052 local terms energy: -247.352231 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -44.007 tors. eta vs tors. theta energy: -56.576 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: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -866.571050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.571050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.371050 (E_RNA) where: Base-Base interactions energy: -490.604 where: short stacking energy: -198.369 Base-Backbone interact. energy: -1.195 local terms energy: -250.572439 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -62.623 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -46.883 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: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -837.997731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.997731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.197731 (E_RNA) where: Base-Base interactions energy: -475.989 where: short stacking energy: -206.196 Base-Backbone interact. energy: -0.572 local terms energy: -224.636368 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -54.842 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: 392 Temperature: 1.250000 Total energy: -791.869622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.869622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.869622 (E_RNA) where: Base-Base interactions energy: -449.649 where: short stacking energy: -191.593 Base-Backbone interact. energy: -0.431 local terms energy: -206.789330 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -46.095 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: 392 Temperature: 1.300000 Total energy: -760.573629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.573629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.173629 (E_RNA) where: Base-Base interactions energy: -437.405 where: short stacking energy: -185.212 Base-Backbone interact. energy: -0.077 local terms energy: -191.691633 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -41.976 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: 392 Temperature: 1.350000 Total energy: -710.431688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.431688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.631688 (E_RNA) where: Base-Base interactions energy: -396.196 where: short stacking energy: -174.044 Base-Backbone interact. energy: 2.428 local terms energy: -188.863742 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -28.360 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: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1043.686343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.686343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.686343 (E_RNA) where: Base-Base interactions energy: -635.716 where: short stacking energy: -278.148 Base-Backbone interact. energy: -1.709 local terms energy: -271.262006 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -60.340 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -77.814 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: 393 Temperature: 0.950000 Total energy: -1013.230446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.230446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.430446 (E_RNA) where: Base-Base interactions energy: -605.048 where: short stacking energy: -269.943 Base-Backbone interact. energy: 0.316 local terms energy: -271.698226 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -61.248 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -80.167 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: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -978.535072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.535072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.735072 (E_RNA) where: Base-Base interactions energy: -562.479 where: short stacking energy: -261.463 Base-Backbone interact. energy: -0.258 local terms energy: -278.997175 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -60.976 flat angles P-C4'-P energy: -45.059 tors. eta vs tors. theta energy: -77.795 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: 393 Temperature: 1.050000 Total energy: -904.395008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.395008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.395008 (E_RNA) where: Base-Base interactions energy: -512.739 where: short stacking energy: -221.461 Base-Backbone interact. energy: -0.435 local terms energy: -256.221724 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -60.202 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: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -875.092633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.092633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.092633 (E_RNA) where: Base-Base interactions energy: -489.067 where: short stacking energy: -231.172 Base-Backbone interact. energy: -0.152 local terms energy: -250.874118 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -61.605 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: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -847.540393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.540393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.740393 (E_RNA) where: Base-Base interactions energy: -483.864 where: short stacking energy: -206.257 Base-Backbone interact. energy: -1.379 local terms energy: -225.497757 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -46.787 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: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -843.000921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.000921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.400921 (E_RNA) where: Base-Base interactions energy: -490.335 where: short stacking energy: -201.881 Base-Backbone interact. energy: -1.382 local terms energy: -221.683633 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -48.299 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: 393 Temperature: 1.250000 Total energy: -776.478241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.478241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.078241 (E_RNA) where: Base-Base interactions energy: -430.649 where: short stacking energy: -190.318 Base-Backbone interact. energy: 0.090 local terms energy: -214.518423 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -40.908 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: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -759.744569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.744569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.344569 (E_RNA) where: Base-Base interactions energy: -447.391 where: short stacking energy: -179.385 Base-Backbone interact. energy: -0.643 local terms energy: -180.310275 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -36.384 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: 393 Temperature: 1.350000 Total energy: -727.407358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.407358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.207358 (E_RNA) where: Base-Base interactions energy: -410.076 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.706 local terms energy: -183.425833 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -40.399 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: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1040.084520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.084520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.084520 (E_RNA) where: Base-Base interactions energy: -619.178 where: short stacking energy: -257.709 Base-Backbone interact. energy: -2.023 local terms energy: -283.882947 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -57.541 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -72.328 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: 394 Temperature: 0.950000 Total energy: -1036.841810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.841810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.841810 (E_RNA) where: Base-Base interactions energy: -644.002 where: short stacking energy: -283.876 Base-Backbone interact. energy: -0.872 local terms energy: -256.967924 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -74.624 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: 394 Temperature: 1.000000 Total energy: -908.655928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.655928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.855928 (E_RNA) where: Base-Base interactions energy: -516.004 where: short stacking energy: -221.064 Base-Backbone interact. energy: -0.690 local terms energy: -255.162293 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -55.727 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -57.749 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: 394 Temperature: 1.050000 Total energy: -953.717581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.717581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.717581 (E_RNA) where: Base-Base interactions energy: -549.920 where: short stacking energy: -237.566 Base-Backbone interact. energy: 1.531 local terms energy: -270.328767 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -45.713 tors. eta vs tors. theta energy: -67.183 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: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -864.455736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.455736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.455736 (E_RNA) where: Base-Base interactions energy: -481.107 where: short stacking energy: -210.055 Base-Backbone interact. energy: -1.564 local terms energy: -246.785106 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -52.646 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: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -856.136063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.136063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.936063 (E_RNA) where: Base-Base interactions energy: -492.956 where: short stacking energy: -217.921 Base-Backbone interact. energy: -0.839 local terms energy: -229.141832 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -50.363 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: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -847.165110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.165110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.365110 (E_RNA) where: Base-Base interactions energy: -514.476 where: short stacking energy: -219.373 Base-Backbone interact. energy: -0.151 local terms energy: -204.737909 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -53.561 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: 394 Temperature: 1.250000 Total energy: -793.133273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.133273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.133273 (E_RNA) where: Base-Base interactions energy: -444.018 where: short stacking energy: -178.767 Base-Backbone interact. energy: 1.107 local terms energy: -215.222277 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -45.467 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: 394 Temperature: 1.300000 Total energy: -737.437848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.437848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.237848 (E_RNA) where: Base-Base interactions energy: -419.532 where: short stacking energy: -173.282 Base-Backbone interact. energy: -1.093 local terms energy: -183.612748 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -29.599 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: 394 Temperature: 1.350000 Total energy: -735.782518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.782518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.782518 (E_RNA) where: Base-Base interactions energy: -444.569 where: short stacking energy: -184.105 Base-Backbone interact. energy: -1.209 local terms energy: -164.004454 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -34.822 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: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1023.731199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.731199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.731199 (E_RNA) where: Base-Base interactions energy: -623.351 where: short stacking energy: -251.689 Base-Backbone interact. energy: -2.683 local terms energy: -262.697258 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -45.134 tors. eta vs tors. theta energy: -65.971 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: 395 Temperature: 0.950000 Total energy: -1044.476427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.476427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.676427 (E_RNA) where: Base-Base interactions energy: -630.504 where: short stacking energy: -285.016 Base-Backbone interact. energy: -0.920 local terms energy: -276.252828 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -66.411 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -77.795 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: 395 Temperature: 1.000000 Total energy: -928.723399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.723399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.723399 (E_RNA) where: Base-Base interactions energy: -536.238 where: short stacking energy: -231.891 Base-Backbone interact. energy: -2.073 local terms energy: -255.413219 where: bonds (distance) C4'-P energy: -53.469 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -64.016 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: 395 Temperature: 1.050000 Total energy: -955.485831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.485831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.285831 (E_RNA) where: Base-Base interactions energy: -571.827 where: short stacking energy: -251.761 Base-Backbone interact. energy: 0.027 local terms energy: -250.485198 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -71.174 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: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -881.171218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.171218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.171218 (E_RNA) where: Base-Base interactions energy: -491.369 where: short stacking energy: -209.317 Base-Backbone interact. energy: -1.275 local terms energy: -253.526766 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -56.701 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -55.814 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: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -857.867466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.867466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.067466 (E_RNA) where: Base-Base interactions energy: -504.060 where: short stacking energy: -210.665 Base-Backbone interact. energy: 3.042 local terms energy: -229.049252 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -49.748 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -42.780 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: 395 Temperature: 1.200000 Total energy: -829.657162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.657162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.257162 (E_RNA) where: Base-Base interactions energy: -479.796 where: short stacking energy: -201.598 Base-Backbone interact. energy: 1.568 local terms energy: -220.029417 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -46.343 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: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -752.633847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.633847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.633847 (E_RNA) where: Base-Base interactions energy: -409.754 where: short stacking energy: -183.416 Base-Backbone interact. energy: 0.267 local terms energy: -217.146311 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -43.555 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: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -749.722159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.722159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.122159 (E_RNA) where: Base-Base interactions energy: -404.677 where: short stacking energy: -172.210 Base-Backbone interact. energy: 0.560 local terms energy: -216.005312 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -30.536 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: 395 Temperature: 1.350000 Total energy: -732.078840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.078840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.878840 (E_RNA) where: Base-Base interactions energy: -407.006 where: short stacking energy: -172.955 Base-Backbone interact. energy: -1.230 local terms energy: -190.642756 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -37.600 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: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1037.097064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.097064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.697064 (E_RNA) where: Base-Base interactions energy: -620.404 where: short stacking energy: -259.316 Base-Backbone interact. energy: -2.990 local terms energy: -282.303145 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -62.023 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -72.403 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: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1023.959862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.959862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.159862 (E_RNA) where: Base-Base interactions energy: -618.061 where: short stacking energy: -276.430 Base-Backbone interact. energy: -0.353 local terms energy: -268.745475 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -57.261 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -78.279 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: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -978.667084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.667084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.667084 (E_RNA) where: Base-Base interactions energy: -571.998 where: short stacking energy: -261.635 Base-Backbone interact. energy: -0.843 local terms energy: -270.825996 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -76.714 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: 396 Temperature: 1.050000 Total energy: -890.441070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.441070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.841070 (E_RNA) where: Base-Base interactions energy: -506.363 where: short stacking energy: -215.851 Base-Backbone interact. energy: -0.595 local terms energy: -253.882793 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -60.434 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -57.205 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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -848.752478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.752478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.952478 (E_RNA) where: Base-Base interactions energy: -495.898 where: short stacking energy: -210.756 Base-Backbone interact. energy: -0.180 local terms energy: -215.874004 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -52.491 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: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -868.617468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.617468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.817468 (E_RNA) where: Base-Base interactions energy: -508.568 where: short stacking energy: -212.073 Base-Backbone interact. energy: -0.447 local terms energy: -231.802514 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -53.260 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: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -777.019043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.019043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.019043 (E_RNA) where: Base-Base interactions energy: -439.798 where: short stacking energy: -178.153 Base-Backbone interact. energy: 6.017 local terms energy: -208.238064 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -32.272 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: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -770.703532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.703532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.703532 (E_RNA) where: Base-Base interactions energy: -418.853 where: short stacking energy: -180.039 Base-Backbone interact. energy: 2.820 local terms energy: -219.670305 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -31.513 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: 396 Temperature: 1.300000 Total energy: -725.453765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.453765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.653765 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -171.311 Base-Backbone interact. energy: -1.034 local terms energy: -193.961413 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -30.176 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: 396 Temperature: 1.350000 Total energy: -766.717197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.717197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.717197 (E_RNA) where: Base-Base interactions energy: -407.900 where: short stacking energy: -173.895 Base-Backbone interact. energy: -1.050 local terms energy: -222.766241 where: bonds (distance) C4'-P energy: -58.077 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -35.781 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: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1032.701076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.701076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.501076 (E_RNA) where: Base-Base interactions energy: -620.416 where: short stacking energy: -265.228 Base-Backbone interact. energy: -1.448 local terms energy: -277.637038 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -60.402 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -70.858 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: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1033.387325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.387325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.187325 (E_RNA) where: Base-Base interactions energy: -628.550 where: short stacking energy: -279.469 Base-Backbone interact. energy: -0.874 local terms energy: -270.762873 where: bonds (distance) C4'-P energy: -54.930 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -77.232 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: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -980.582274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.582274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.582274 (E_RNA) where: Base-Base interactions energy: -575.052 where: short stacking energy: -259.478 Base-Backbone interact. energy: 0.812 local terms energy: -271.342691 where: bonds (distance) C4'-P energy: -51.978 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -48.866 tors. eta vs tors. theta energy: -75.440 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: 397 Temperature: 1.050000 Total energy: -892.594950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.594950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.794950 (E_RNA) where: Base-Base interactions energy: -510.190 where: short stacking energy: -221.640 Base-Backbone interact. energy: -0.849 local terms energy: -244.756207 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -48.353 tors. eta vs tors. theta energy: -47.563 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: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -859.297622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.297622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.497622 (E_RNA) where: Base-Base interactions energy: -480.096 where: short stacking energy: -211.197 Base-Backbone interact. energy: -1.468 local terms energy: -240.933911 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -55.552 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: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -863.817667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.817667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.017667 (E_RNA) where: Base-Base interactions energy: -512.026 where: short stacking energy: -219.466 Base-Backbone interact. energy: -0.492 local terms energy: -223.500316 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -53.878 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: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -794.043105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.043105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.043105 (E_RNA) where: Base-Base interactions energy: -435.398 where: short stacking energy: -189.758 Base-Backbone interact. energy: 0.107 local terms energy: -223.751648 where: bonds (distance) C4'-P energy: -56.754 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -40.206 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -760.014065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.014065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.414065 (E_RNA) where: Base-Base interactions energy: -430.702 where: short stacking energy: -175.386 Base-Backbone interact. energy: 2.439 local terms energy: -202.150712 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -33.400 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: 397 Temperature: 1.300000 Total energy: -721.206913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.206913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.406913 (E_RNA) where: Base-Base interactions energy: -394.723 where: short stacking energy: -159.213 Base-Backbone interact. energy: -1.009 local terms energy: -197.674472 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -34.967 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: 397 Temperature: 1.350000 Total energy: -755.577767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.577767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.577767 (E_RNA) where: Base-Base interactions energy: -407.841 where: short stacking energy: -161.684 Base-Backbone interact. energy: 0.223 local terms energy: -212.959555 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -38.034 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: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1032.064096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.064096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.264096 (E_RNA) where: Base-Base interactions energy: -623.390 where: short stacking energy: -270.378 Base-Backbone interact. energy: -2.616 local terms energy: -269.257681 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -74.237 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: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1044.089803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.089803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.289803 (E_RNA) where: Base-Base interactions energy: -614.827 where: short stacking energy: -286.423 Base-Backbone interact. energy: -2.387 local terms energy: -290.075151 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -60.418 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -80.854 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: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -965.386343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.386343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.386343 (E_RNA) where: Base-Base interactions energy: -573.512 where: short stacking energy: -263.063 Base-Backbone interact. energy: 0.612 local terms energy: -257.486051 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -70.295 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: 398 Temperature: 1.050000 Total energy: -890.716022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.716022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.716022 (E_RNA) where: Base-Base interactions energy: -516.200 where: short stacking energy: -217.615 Base-Backbone interact. energy: -1.589 local terms energy: -237.926628 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -59.757 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: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -879.864625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.864625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.264625 (E_RNA) where: Base-Base interactions energy: -518.599 where: short stacking energy: -211.778 Base-Backbone interact. energy: -0.874 local terms energy: -230.791503 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -50.278 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: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -847.647398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.647398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.247398 (E_RNA) where: Base-Base interactions energy: -479.085 where: short stacking energy: -208.052 Base-Backbone interact. energy: -1.002 local terms energy: -236.160332 where: bonds (distance) C4'-P energy: -58.994 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -45.159 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: 398 Temperature: 1.200000 Total energy: -832.177835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.177835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.177835 (E_RNA) where: Base-Base interactions energy: -479.303 where: short stacking energy: -207.915 Base-Backbone interact. energy: -1.389 local terms energy: -225.485424 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -53.323 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: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -762.736089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.736089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.536089 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -174.737 Base-Backbone interact. energy: -0.670 local terms energy: -209.356099 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -39.267 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: 398 Temperature: 1.300000 Total energy: -751.962342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.962342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.762342 (E_RNA) where: Base-Base interactions energy: -435.145 where: short stacking energy: -180.815 Base-Backbone interact. energy: 0.441 local terms energy: -184.058396 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -38.458 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: 398 Temperature: 1.350000 Total energy: -693.706895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.706895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.306895 (E_RNA) where: Base-Base interactions energy: -384.280 where: short stacking energy: -147.847 Base-Backbone interact. energy: -1.258 local terms energy: -185.769102 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: -122.400 (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: 399 Temperature: 0.900000 Total energy: -1008.743900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.743900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.543900 (E_RNA) where: Base-Base interactions energy: -608.215 where: short stacking energy: -257.793 Base-Backbone interact. energy: -3.643 local terms energy: -263.685639 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -40.235 tors. eta vs tors. theta energy: -69.461 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: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1020.450125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.450125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.450125 (E_RNA) where: Base-Base interactions energy: -617.881 where: short stacking energy: -284.780 Base-Backbone interact. energy: 0.472 local terms energy: -268.041378 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -61.297 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -79.688 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: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -924.917512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.917512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.117512 (E_RNA) where: Base-Base interactions energy: -518.920 where: short stacking energy: -236.200 Base-Backbone interact. energy: -1.867 local terms energy: -267.330575 where: bonds (distance) C4'-P energy: -54.350 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -65.788 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: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -874.881789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.881789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.081789 (E_RNA) where: Base-Base interactions energy: -504.168 where: short stacking energy: -219.459 Base-Backbone interact. energy: -0.950 local terms energy: -232.963262 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -53.181 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: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -874.518679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.518679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.318679 (E_RNA) where: Base-Base interactions energy: -513.669 where: short stacking energy: -221.319 Base-Backbone interact. energy: 0.015 local terms energy: -236.664507 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -57.932 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -57.330 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: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -822.568652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.568652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.768652 (E_RNA) where: Base-Base interactions energy: -462.300 where: short stacking energy: -206.716 Base-Backbone interact. energy: -0.273 local terms energy: -223.195746 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -44.320 tors. eta vs tors. theta energy: -47.339 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: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -831.762099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.762099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.562099 (E_RNA) where: Base-Base interactions energy: -479.159 where: short stacking energy: -202.669 Base-Backbone interact. energy: -1.475 local terms energy: -217.928229 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -48.275 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: 399 Temperature: 1.250000 Total energy: -791.399782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.399782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.999782 (E_RNA) where: Base-Base interactions energy: -437.721 where: short stacking energy: -198.257 Base-Backbone interact. energy: -0.216 local terms energy: -222.062324 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -47.018 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: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -776.872551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.872551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.072551 (E_RNA) where: Base-Base interactions energy: -444.426 where: short stacking energy: -185.543 Base-Backbone interact. energy: -0.345 local terms energy: -195.301228 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -34.916 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: 399 Temperature: 1.350000 Total energy: -731.927740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.927740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.527740 (E_RNA) where: Base-Base interactions energy: -419.859 where: short stacking energy: -161.974 Base-Backbone interact. energy: 0.163 local terms energy: -180.830804 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -36.298 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: 400 Temperature: 0.900000 Total energy: -1033.072980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.072980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.272980 (E_RNA) where: Base-Base interactions energy: -606.261 where: short stacking energy: -269.843 Base-Backbone interact. energy: -1.086 local terms energy: -288.926140 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -47.423 tors. eta vs tors. theta energy: -75.192 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: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -990.889009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.889009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.889009 (E_RNA) where: Base-Base interactions energy: -587.385 where: short stacking energy: -254.255 Base-Backbone interact. energy: -3.118 local terms energy: -265.386787 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -61.917 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -64.968 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: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -932.178507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.178507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.178507 (E_RNA) where: Base-Base interactions energy: -534.024 where: short stacking energy: -246.895 Base-Backbone interact. energy: -0.526 local terms energy: -262.627931 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -63.616 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -66.944 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: 400 Temperature: 1.050000 Total energy: -881.427192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.427192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.227192 (E_RNA) where: Base-Base interactions energy: -502.826 where: short stacking energy: -230.621 Base-Backbone interact. energy: -0.059 local terms energy: -245.342155 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -62.976 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -60.366 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: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -867.904687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.904687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.304687 (E_RNA) where: Base-Base interactions energy: -514.258 where: short stacking energy: -210.247 Base-Backbone interact. energy: 1.219 local terms energy: -225.265613 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -47.719 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: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -821.005323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.005323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.805323 (E_RNA) where: Base-Base interactions energy: -447.961 where: short stacking energy: -197.871 Base-Backbone interact. energy: 3.823 local terms energy: -243.667592 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -57.630 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -47.254 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: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -848.749473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.749473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.749473 (E_RNA) where: Base-Base interactions energy: -481.861 where: short stacking energy: -197.357 Base-Backbone interact. energy: -0.827 local terms energy: -231.061522 where: bonds (distance) C4'-P energy: -56.827 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -43.043 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: 400 Temperature: 1.250000 Total energy: -774.154605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.154605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.154605 (E_RNA) where: Base-Base interactions energy: -443.634 where: short stacking energy: -191.875 Base-Backbone interact. energy: -0.368 local terms energy: -204.152291 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -46.448 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: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -784.710222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.710222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.510222 (E_RNA) where: Base-Base interactions energy: -458.742 where: short stacking energy: -206.227 Base-Backbone interact. energy: -0.284 local terms energy: -192.484228 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -48.880 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: 400 Temperature: 1.350000 Total energy: -741.163073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.163073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.163073 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -186.972 Base-Backbone interact. energy: 3.667 local terms energy: -205.479016 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -38.335 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: 401 Temperature: 0.900000 Total energy: -1043.198496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.198496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.198496 (E_RNA) where: Base-Base interactions energy: -609.313 where: short stacking energy: -274.733 Base-Backbone interact. energy: -1.119 local terms energy: -297.767021 where: bonds (distance) C4'-P energy: -62.837 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -63.933 flat angles P-C4'-P energy: -47.176 tors. eta vs tors. theta energy: -80.585 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -994.986733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.986733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.986733 (E_RNA) where: Base-Base interactions energy: -566.581 where: short stacking energy: -274.745 Base-Backbone interact. energy: -0.931 local terms energy: -292.474771 where: bonds (distance) C4'-P energy: -59.254 bonds (distance) P-C4' energy: -57.893 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -41.461 tors. eta vs tors. theta energy: -76.579 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: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -981.281325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.281325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.081325 (E_RNA) where: Base-Base interactions energy: -592.955 where: short stacking energy: -258.937 Base-Backbone interact. energy: -0.811 local terms energy: -254.315540 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -66.030 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: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -914.444645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.444645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.444645 (E_RNA) where: Base-Base interactions energy: -545.719 where: short stacking energy: -243.200 Base-Backbone interact. energy: 0.788 local terms energy: -243.513588 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -57.691 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -62.079 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: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -867.445983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.445983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.645983 (E_RNA) where: Base-Base interactions energy: -482.980 where: short stacking energy: -210.959 Base-Backbone interact. energy: 0.219 local terms energy: -247.885003 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -61.539 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: 401 Temperature: 1.150000 Total energy: -827.688492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.688492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.688492 (E_RNA) where: Base-Base interactions energy: -454.796 where: short stacking energy: -207.100 Base-Backbone interact. energy: -1.055 local terms energy: -236.837322 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -53.113 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: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -817.459982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.459982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.459982 (E_RNA) where: Base-Base interactions energy: -461.124 where: short stacking energy: -191.192 Base-Backbone interact. energy: 0.850 local terms energy: -222.186127 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -43.381 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: 401 Temperature: 1.250000 Total energy: -782.700033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.700033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.900033 (E_RNA) where: Base-Base interactions energy: -442.410 where: short stacking energy: -196.795 Base-Backbone interact. energy: -0.682 local terms energy: -202.807622 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -48.289 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: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -730.785301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.785301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.385301 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -179.652 Base-Backbone interact. energy: 0.613 local terms energy: -169.499091 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -41.756 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: 401 Temperature: 1.350000 Total energy: -708.497275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.497275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.897275 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -166.783 Base-Backbone interact. energy: 0.644 local terms energy: -178.587533 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -29.631 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: 402 Temperature: 0.900000 Total energy: -1033.048864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.048864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.248864 (E_RNA) where: Base-Base interactions energy: -610.918 where: short stacking energy: -269.568 Base-Backbone interact. energy: -1.333 local terms energy: -283.997358 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -60.308 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -79.955 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: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -974.167228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.167228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.367228 (E_RNA) where: Base-Base interactions energy: -555.839 where: short stacking energy: -255.838 Base-Backbone interact. energy: -1.138 local terms energy: -280.389666 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -60.831 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -82.614 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: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -996.903808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.903808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.903808 (E_RNA) where: Base-Base interactions energy: -600.353 where: short stacking energy: -241.550 Base-Backbone interact. energy: -3.365 local terms energy: -258.185780 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -68.286 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: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -893.389120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.389120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.389120 (E_RNA) where: Base-Base interactions energy: -525.121 where: short stacking energy: -227.772 Base-Backbone interact. energy: -0.447 local terms energy: -241.821000 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -55.400 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -894.022670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.022670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.222670 (E_RNA) where: Base-Base interactions energy: -502.190 where: short stacking energy: -224.086 Base-Backbone interact. energy: -0.301 local terms energy: -254.731092 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -66.886 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: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -830.802398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.802398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.802398 (E_RNA) where: Base-Base interactions energy: -462.306 where: short stacking energy: -205.116 Base-Backbone interact. energy: -1.042 local terms energy: -232.454081 where: bonds (distance) C4'-P energy: -55.754 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -54.703 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: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -821.387413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.387413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.387413 (E_RNA) where: Base-Base interactions energy: -464.306 where: short stacking energy: -195.486 Base-Backbone interact. energy: 1.073 local terms energy: -223.153872 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -40.921 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: 402 Temperature: 1.250000 Total energy: -795.928926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.928926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.128926 (E_RNA) where: Base-Base interactions energy: -440.182 where: short stacking energy: -178.674 Base-Backbone interact. energy: -0.270 local terms energy: -218.677651 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -45.802 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: 402 Temperature: 1.300000 Total energy: -800.167698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.167698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.567698 (E_RNA) where: Base-Base interactions energy: -444.628 where: short stacking energy: -176.294 Base-Backbone interact. energy: -0.039 local terms energy: -225.900577 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -35.920 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: 402 Temperature: 1.350000 Total energy: -689.566024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.566024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.966024 (E_RNA) where: Base-Base interactions energy: -385.412 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.553 local terms energy: -174.000321 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -24.954 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: 403 Temperature: 0.900000 Total energy: -1053.018937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.018937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.218937 (E_RNA) where: Base-Base interactions energy: -625.908 where: short stacking energy: -284.065 Base-Backbone interact. energy: -1.367 local terms energy: -288.944548 where: bonds (distance) C4'-P energy: -53.706 bonds (distance) P-C4' energy: -57.800 flat angles C4'-P-C4' energy: -62.031 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -81.385 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: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1018.462147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.462147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.462147 (E_RNA) where: Base-Base interactions energy: -635.890 where: short stacking energy: -258.523 Base-Backbone interact. energy: -1.230 local terms energy: -246.342862 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -40.607 tors. eta vs tors. theta energy: -70.765 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: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -971.286008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.286008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.486008 (E_RNA) where: Base-Base interactions energy: -567.978 where: short stacking energy: -266.306 Base-Backbone interact. energy: 1.355 local terms energy: -267.863143 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -71.558 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: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -920.788087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.788087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.388087 (E_RNA) where: Base-Base interactions energy: -545.089 where: short stacking energy: -220.433 Base-Backbone interact. energy: -0.961 local terms energy: -243.337584 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -59.044 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -56.224 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: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -878.765745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.765745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.965745 (E_RNA) where: Base-Base interactions energy: -521.168 where: short stacking energy: -232.004 Base-Backbone interact. energy: 0.569 local terms energy: -221.366769 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -54.135 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: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -840.490307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.490307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.490307 (E_RNA) where: Base-Base interactions energy: -464.736 where: short stacking energy: -199.877 Base-Backbone interact. energy: -1.576 local terms energy: -239.177958 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -45.193 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: 403 Temperature: 1.200000 Total energy: -798.978054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.978054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.778054 (E_RNA) where: Base-Base interactions energy: -459.191 where: short stacking energy: -196.022 Base-Backbone interact. energy: 0.190 local terms energy: -206.777544 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -40.996 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: 403 Temperature: 1.250000 Total energy: -786.055351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.055351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.255351 (E_RNA) where: Base-Base interactions energy: -438.060 where: short stacking energy: -184.293 Base-Backbone interact. energy: 0.399 local terms energy: -211.594016 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -42.316 tors. eta vs tors. theta energy: -36.536 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: 403 Temperature: 1.300000 Total energy: -768.383087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.383087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.783087 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -187.893 Base-Backbone interact. energy: -0.155 local terms energy: -208.984649 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -44.801 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: 403 Temperature: 1.350000 Total energy: -741.881915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.881915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.681915 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -168.564 Base-Backbone interact. energy: 2.604 local terms energy: -187.854457 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -32.554 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: 404 Temperature: 0.900000 Total energy: -1041.998742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.998742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.198742 (E_RNA) where: Base-Base interactions energy: -628.492 where: short stacking energy: -285.964 Base-Backbone interact. energy: -0.935 local terms energy: -275.771285 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -60.694 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -79.848 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: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1001.337469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.337469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.937469 (E_RNA) where: Base-Base interactions energy: -586.625 where: short stacking energy: -247.608 Base-Backbone interact. energy: -3.983 local terms energy: -279.329747 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -58.962 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -69.971 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: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -955.546283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.546283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.146283 (E_RNA) where: Base-Base interactions energy: -550.761 where: short stacking energy: -253.325 Base-Backbone interact. energy: -0.164 local terms energy: -273.220714 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -52.855 flat angles C4'-P-C4' energy: -59.658 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -68.922 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: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -909.943459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.943459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.943459 (E_RNA) where: Base-Base interactions energy: -536.421 where: short stacking energy: -234.724 Base-Backbone interact. energy: -0.715 local terms energy: -246.807710 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -57.899 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -61.723 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: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -839.673107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.673107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.273107 (E_RNA) where: Base-Base interactions energy: -464.783 where: short stacking energy: -194.286 Base-Backbone interact. energy: -2.054 local terms energy: -241.436080 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -60.278 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -50.555 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: 404 Temperature: 1.150000 Total energy: -855.775098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.775098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.775098 (E_RNA) where: Base-Base interactions energy: -486.207 where: short stacking energy: -221.048 Base-Backbone interact. energy: -0.478 local terms energy: -234.090258 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -55.718 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: 404 Temperature: 1.200000 Total energy: -806.999958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.999958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.199958 (E_RNA) where: Base-Base interactions energy: -447.171 where: short stacking energy: -203.969 Base-Backbone interact. energy: -0.791 local terms energy: -222.237722 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -56.474 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: 404 Temperature: 1.250000 Total energy: -804.082089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.082089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.082089 (E_RNA) where: Base-Base interactions energy: -455.866 where: short stacking energy: -195.572 Base-Backbone interact. energy: 1.914 local terms energy: -215.130921 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -53.009 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: 404 Temperature: 1.300000 Total energy: -779.305251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.305251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.905251 (E_RNA) where: Base-Base interactions energy: -434.398 where: short stacking energy: -191.751 Base-Backbone interact. energy: 2.857 local terms energy: -216.363918 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -52.893 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: 404 Temperature: 1.350000 Total energy: -718.475675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.475675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.675675 (E_RNA) where: Base-Base interactions energy: -401.544 where: short stacking energy: -159.723 Base-Backbone interact. energy: 2.126 local terms energy: -182.257266 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -33.306 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: 405 Temperature: 0.900000 Total energy: -1032.965863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.965863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.965863 (E_RNA) where: Base-Base interactions energy: -615.508 where: short stacking energy: -283.213 Base-Backbone interact. energy: -1.178 local terms energy: -281.279618 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -43.635 tors. eta vs tors. theta energy: -81.682 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: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -986.892253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.892253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.492253 (E_RNA) where: Base-Base interactions energy: -598.340 where: short stacking energy: -255.551 Base-Backbone interact. energy: -1.971 local terms energy: -255.181733 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -66.888 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: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -950.817985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.817985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.817985 (E_RNA) where: Base-Base interactions energy: -546.877 where: short stacking energy: -246.521 Base-Backbone interact. energy: 0.821 local terms energy: -269.761480 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -62.308 flat angles P-C4'-P energy: -43.114 tors. eta vs tors. theta energy: -63.705 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: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -917.384214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.384214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.584214 (E_RNA) where: Base-Base interactions energy: -551.635 where: short stacking energy: -222.953 Base-Backbone interact. energy: -0.509 local terms energy: -237.440327 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -50.287 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: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -882.930593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.930593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.930593 (E_RNA) where: Base-Base interactions energy: -495.970 where: short stacking energy: -222.961 Base-Backbone interact. energy: 0.087 local terms energy: -252.047483 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -59.161 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: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -825.836921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.836921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.836921 (E_RNA) where: Base-Base interactions energy: -464.940 where: short stacking energy: -209.300 Base-Backbone interact. energy: -1.072 local terms energy: -224.825266 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -52.903 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: 405 Temperature: 1.200000 Total energy: -858.310539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.310539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.910539 (E_RNA) where: Base-Base interactions energy: -485.445 where: short stacking energy: -213.420 Base-Backbone interact. energy: -0.557 local terms energy: -240.908593 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -54.629 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: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -790.387495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.387495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.387495 (E_RNA) where: Base-Base interactions energy: -444.621 where: short stacking energy: -185.172 Base-Backbone interact. energy: -1.580 local terms energy: -209.186433 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -38.607 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: 405 Temperature: 1.300000 Total energy: -774.468657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.468657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.468657 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.450 local terms energy: -218.780021 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -43.860 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: 405 Temperature: 1.350000 Total energy: -722.772449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.772449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.972449 (E_RNA) where: Base-Base interactions energy: -397.975 where: short stacking energy: -148.961 Base-Backbone interact. energy: 0.444 local terms energy: -188.440896 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -21.934 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: 406 Temperature: 0.900000 Total energy: -1043.369317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.369317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.569317 (E_RNA) where: Base-Base interactions energy: -628.549 where: short stacking energy: -283.598 Base-Backbone interact. energy: -0.763 local terms energy: -277.257555 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -84.024 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: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -985.220952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.220952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.220952 (E_RNA) where: Base-Base interactions energy: -584.509 where: short stacking energy: -238.429 Base-Backbone interact. energy: -2.096 local terms energy: -263.615216 where: bonds (distance) C4'-P energy: -54.453 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -61.403 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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -953.740745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.740745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.540745 (E_RNA) where: Base-Base interactions energy: -558.403 where: short stacking energy: -247.089 Base-Backbone interact. energy: 0.333 local terms energy: -262.471027 where: bonds (distance) C4'-P energy: -56.244 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -68.510 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -900.880610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.880610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.280610 (E_RNA) where: Base-Base interactions energy: -558.101 where: short stacking energy: -249.309 Base-Backbone interact. energy: 1.454 local terms energy: -214.633317 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -55.439 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: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -868.126984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.126984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.526984 (E_RNA) where: Base-Base interactions energy: -498.571 where: short stacking energy: -225.542 Base-Backbone interact. energy: -0.919 local terms energy: -239.037309 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -55.700 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: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -818.625422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.625422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.425422 (E_RNA) where: Base-Base interactions energy: -450.682 where: short stacking energy: -186.689 Base-Backbone interact. energy: -0.579 local terms energy: -234.165126 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -53.773 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -51.526 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: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -817.926239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.926239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.126239 (E_RNA) where: Base-Base interactions energy: -470.299 where: short stacking energy: -209.747 Base-Backbone interact. energy: 5.071 local terms energy: -215.898802 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -49.460 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: 406 Temperature: 1.250000 Total energy: -770.043440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.043440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.043440 (E_RNA) where: Base-Base interactions energy: -436.972 where: short stacking energy: -180.647 Base-Backbone interact. energy: -0.564 local terms energy: -197.507162 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -40.167 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: 406 Temperature: 1.300000 Total energy: -757.878816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.878816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.478816 (E_RNA) where: Base-Base interactions energy: -427.650 where: short stacking energy: -172.456 Base-Backbone interact. energy: 0.094 local terms energy: -198.922944 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -47.056 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: 406 Temperature: 1.350000 Total energy: -759.262917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.262917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.862917 (E_RNA) where: Base-Base interactions energy: -420.425 where: short stacking energy: -168.399 Base-Backbone interact. energy: 1.520 local terms energy: -208.958291 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -38.078 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: 407 Temperature: 0.900000 Total energy: -1042.471148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.471148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.071148 (E_RNA) where: Base-Base interactions energy: -625.834 where: short stacking energy: -276.383 Base-Backbone interact. energy: -0.518 local terms energy: -284.718827 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -81.076 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: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -981.612559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.612559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.812559 (E_RNA) where: Base-Base interactions energy: -565.035 where: short stacking energy: -248.421 Base-Backbone interact. energy: -0.951 local terms energy: -278.827255 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -59.463 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -69.456 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: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -972.014890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.014890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.214890 (E_RNA) where: Base-Base interactions energy: -587.239 where: short stacking energy: -250.832 Base-Backbone interact. energy: -1.954 local terms energy: -246.021793 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -69.413 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: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -901.014933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.014933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.614933 (E_RNA) where: Base-Base interactions energy: -538.050 where: short stacking energy: -226.333 Base-Backbone interact. energy: -1.691 local terms energy: -229.873500 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -56.330 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: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -913.326194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.326194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.726194 (E_RNA) where: Base-Base interactions energy: -548.884 where: short stacking energy: -228.920 Base-Backbone interact. energy: 0.049 local terms energy: -234.890602 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -58.644 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: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -854.701717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.701717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.901717 (E_RNA) where: Base-Base interactions energy: -479.259 where: short stacking energy: -223.355 Base-Backbone interact. energy: -0.918 local terms energy: -237.725043 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -55.570 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: 407 Temperature: 1.200000 Total energy: -809.080916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.080916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.280916 (E_RNA) where: Base-Base interactions energy: -467.111 where: short stacking energy: -200.615 Base-Backbone interact. energy: -0.784 local terms energy: -204.386651 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -41.705 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: 407 Temperature: 1.250000 Total energy: -822.219427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.219427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.419427 (E_RNA) where: Base-Base interactions energy: -471.876 where: short stacking energy: -197.047 Base-Backbone interact. energy: 2.215 local terms energy: -215.758627 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -46.320 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: 407 Temperature: 1.300000 Total energy: -737.936311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.936311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.936311 (E_RNA) where: Base-Base interactions energy: -397.550 where: short stacking energy: -180.520 Base-Backbone interact. energy: -0.530 local terms energy: -213.856257 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -36.470 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: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -727.889651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.889651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.889651 (E_RNA) where: Base-Base interactions energy: -403.422 where: short stacking energy: -158.728 Base-Backbone interact. energy: 2.017 local terms energy: -200.484286 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -29.202 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: 408 Temperature: 0.900000 Total energy: -1035.364835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.364835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.564835 (E_RNA) where: Base-Base interactions energy: -611.888 where: short stacking energy: -279.458 Base-Backbone interact. energy: -0.187 local terms energy: -286.489074 where: bonds (distance) C4'-P energy: -56.008 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -59.154 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -77.173 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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -960.429732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.429732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.629732 (E_RNA) where: Base-Base interactions energy: -568.621 where: short stacking energy: -270.652 Base-Backbone interact. energy: -0.764 local terms energy: -254.244839 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -61.795 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -67.641 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: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -961.700282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.700282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.900282 (E_RNA) where: Base-Base interactions energy: -558.836 where: short stacking energy: -234.309 Base-Backbone interact. energy: -1.748 local terms energy: -264.315689 where: bonds (distance) C4'-P energy: -48.687 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -66.372 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -917.207940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.207940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.007940 (E_RNA) where: Base-Base interactions energy: -531.443 where: short stacking energy: -238.689 Base-Backbone interact. energy: -0.444 local terms energy: -252.121236 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -65.006 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: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -874.541922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.541922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.541922 (E_RNA) where: Base-Base interactions energy: -509.554 where: short stacking energy: -213.929 Base-Backbone interact. energy: -2.066 local terms energy: -236.922254 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -54.058 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: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -824.966597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.966597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.566597 (E_RNA) where: Base-Base interactions energy: -452.570 where: short stacking energy: -201.108 Base-Backbone interact. energy: -0.678 local terms energy: -240.318036 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -48.351 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: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -837.239167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.239167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.639167 (E_RNA) where: Base-Base interactions energy: -475.045 where: short stacking energy: -217.675 Base-Backbone interact. energy: -0.426 local terms energy: -232.168901 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -54.934 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: 408 Temperature: 1.250000 Total energy: -791.796927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.796927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.796927 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -178.758 Base-Backbone interact. energy: -0.493 local terms energy: -223.117158 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -43.876 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: 408 Temperature: 1.300000 Total energy: -759.810217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.810217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.410217 (E_RNA) where: Base-Base interactions energy: -415.355 where: short stacking energy: -176.588 Base-Backbone interact. energy: -0.707 local terms energy: -221.347524 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -732.632348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.632348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.432348 (E_RNA) where: Base-Base interactions energy: -405.001 where: short stacking energy: -172.985 Base-Backbone interact. energy: -2.069 local terms energy: -201.361699 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -56.528 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -36.516 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: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1039.689991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.689991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.889991 (E_RNA) where: Base-Base interactions energy: -615.791 where: short stacking energy: -277.807 Base-Backbone interact. energy: -1.079 local terms energy: -286.019684 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -63.169 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -77.421 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: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -952.231226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.231226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.431226 (E_RNA) where: Base-Base interactions energy: -564.469 where: short stacking energy: -235.427 Base-Backbone interact. energy: -4.934 local terms energy: -246.028582 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -54.714 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: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -941.067584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.067584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.267584 (E_RNA) where: Base-Base interactions energy: -550.494 where: short stacking energy: -246.104 Base-Backbone interact. energy: -0.652 local terms energy: -253.121485 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -62.846 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: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -904.146537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.146537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.946537 (E_RNA) where: Base-Base interactions energy: -523.042 where: short stacking energy: -230.233 Base-Backbone interact. energy: 0.037 local terms energy: -247.940787 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -59.552 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: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -881.097338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.097338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.897338 (E_RNA) where: Base-Base interactions energy: -508.799 where: short stacking energy: -212.872 Base-Backbone interact. energy: 1.488 local terms energy: -249.586845 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -63.982 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: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -854.108618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.108618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.108618 (E_RNA) where: Base-Base interactions energy: -479.732 where: short stacking energy: -196.068 Base-Backbone interact. energy: 2.322 local terms energy: -241.698314 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -55.344 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: 409 Temperature: 1.200000 Total energy: -786.355357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.355357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.555357 (E_RNA) where: Base-Base interactions energy: -439.522 where: short stacking energy: -186.897 Base-Backbone interact. energy: -1.894 local terms energy: -208.139920 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -42.663 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: 409 Temperature: 1.250000 Total energy: -801.064889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.064889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.864889 (E_RNA) where: Base-Base interactions energy: -445.399 where: short stacking energy: -190.822 Base-Backbone interact. energy: 0.981 local terms energy: -223.447457 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -43.433 tors. eta vs tors. theta energy: -53.502 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: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -763.740410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.740410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.740410 (E_RNA) where: Base-Base interactions energy: -416.720 where: short stacking energy: -175.243 Base-Backbone interact. energy: 0.081 local terms energy: -212.102030 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -38.084 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: 409 Temperature: 1.350000 Total energy: -755.972387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.972387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.772387 (E_RNA) where: Base-Base interactions energy: -430.116 where: short stacking energy: -183.405 Base-Backbone interact. energy: -0.898 local terms energy: -191.758655 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -43.076 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: 410 Temperature: 0.900000 Total energy: -1013.341856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.341856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.341856 (E_RNA) where: Base-Base interactions energy: -602.284 where: short stacking energy: -276.725 Base-Backbone interact. energy: 0.085 local terms energy: -276.142653 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -61.449 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -74.610 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: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -963.252314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.252314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.052314 (E_RNA) where: Base-Base interactions energy: -563.042 where: short stacking energy: -238.741 Base-Backbone interact. energy: -2.694 local terms energy: -264.316508 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -51.621 flat angles C4'-P-C4' energy: -57.461 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -60.177 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: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -931.057149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.057149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.657149 (E_RNA) where: Base-Base interactions energy: -532.825 where: short stacking energy: -248.610 Base-Backbone interact. energy: -0.018 local terms energy: -266.813949 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -47.905 tors. eta vs tors. theta energy: -64.861 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: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -908.360999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.360999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.360999 (E_RNA) where: Base-Base interactions energy: -523.601 where: short stacking energy: -237.946 Base-Backbone interact. energy: -0.580 local terms energy: -249.180846 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -61.927 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: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -878.783098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.783098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.183098 (E_RNA) where: Base-Base interactions energy: -523.247 where: short stacking energy: -216.262 Base-Backbone interact. energy: -2.603 local terms energy: -223.333575 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -46.402 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: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -851.289370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.289370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.489370 (E_RNA) where: Base-Base interactions energy: -487.655 where: short stacking energy: -194.876 Base-Backbone interact. energy: -1.176 local terms energy: -225.657970 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -43.786 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: 410 Temperature: 1.200000 Total energy: -816.410781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.410781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.410781 (E_RNA) where: Base-Base interactions energy: -452.711 where: short stacking energy: -198.545 Base-Backbone interact. energy: -0.388 local terms energy: -228.311865 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -59.229 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: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -799.929745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.929745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.129745 (E_RNA) where: Base-Base interactions energy: -441.617 where: short stacking energy: -192.581 Base-Backbone interact. energy: -0.521 local terms energy: -220.991341 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -48.004 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: 410 Temperature: 1.300000 Total energy: -777.366718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.366718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.566718 (E_RNA) where: Base-Base interactions energy: -439.653 where: short stacking energy: -173.992 Base-Backbone interact. energy: -1.026 local terms energy: -199.887958 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -50.161 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: 410 Temperature: 1.350000 Total energy: -737.727450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.727450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.527450 (E_RNA) where: Base-Base interactions energy: -417.567 where: short stacking energy: -177.699 Base-Backbone interact. energy: 2.191 local terms energy: -189.150973 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -41.506 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: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1027.023324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.023324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.023324 (E_RNA) where: Base-Base interactions energy: -611.782 where: short stacking energy: -268.961 Base-Backbone interact. energy: -1.777 local terms energy: -278.464142 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -75.454 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: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -983.314671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.314671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.314671 (E_RNA) where: Base-Base interactions energy: -590.336 where: short stacking energy: -229.519 Base-Backbone interact. energy: -1.642 local terms energy: -256.336343 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -54.842 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -62.990 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: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -928.961777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.961777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.961777 (E_RNA) where: Base-Base interactions energy: -539.200 where: short stacking energy: -243.004 Base-Backbone interact. energy: -0.868 local terms energy: -253.892990 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -59.561 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -66.541 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: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -883.737518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.737518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.937518 (E_RNA) where: Base-Base interactions energy: -515.955 where: short stacking energy: -229.912 Base-Backbone interact. energy: 0.197 local terms energy: -231.179618 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -56.788 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: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -883.473211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.473211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.673211 (E_RNA) where: Base-Base interactions energy: -501.743 where: short stacking energy: -208.472 Base-Backbone interact. energy: -0.546 local terms energy: -253.383973 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -57.277 flat angles C4'-P-C4' energy: -61.852 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -53.445 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: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -870.003392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.003392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.003392 (E_RNA) where: Base-Base interactions energy: -488.119 where: short stacking energy: -216.584 Base-Backbone interact. energy: -0.218 local terms energy: -246.666924 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -55.221 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -56.827 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: 411 Temperature: 1.200000 Total energy: -815.858180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.858180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.458180 (E_RNA) where: Base-Base interactions energy: -484.371 where: short stacking energy: -199.699 Base-Backbone interact. energy: -1.334 local terms energy: -198.752707 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -46.186 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: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -773.290209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.290209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.090209 (E_RNA) where: Base-Base interactions energy: -448.161 where: short stacking energy: -181.626 Base-Backbone interact. energy: 2.365 local terms energy: -194.294802 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -35.433 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: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -769.042696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.042696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.642696 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -181.594 Base-Backbone interact. energy: -0.706 local terms energy: -212.531413 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -37.150 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: 411 Temperature: 1.350000 Total energy: -739.063575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.063575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.263575 (E_RNA) where: Base-Base interactions energy: -389.775 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.904 local terms energy: -211.584352 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -44.129 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: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1029.714711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.714711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.114711 (E_RNA) where: Base-Base interactions energy: -618.077 where: short stacking energy: -267.165 Base-Backbone interact. energy: -1.019 local terms energy: -281.019088 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -60.293 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -70.686 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: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1005.417539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.417539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.617539 (E_RNA) where: Base-Base interactions energy: -606.529 where: short stacking energy: -248.047 Base-Backbone interact. energy: -5.925 local terms energy: -256.163660 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -66.256 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: 412 Temperature: 1.000000 Total energy: -904.495347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.495347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.495347 (E_RNA) where: Base-Base interactions energy: -512.363 where: short stacking energy: -232.078 Base-Backbone interact. energy: -0.646 local terms energy: -256.485693 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -56.184 flat angles C4'-P-C4' energy: -57.850 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -56.657 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: 412 Temperature: 1.050000 Total energy: -914.487879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.487879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.687879 (E_RNA) where: Base-Base interactions energy: -528.357 where: short stacking energy: -237.894 Base-Backbone interact. energy: -0.502 local terms energy: -248.828789 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -66.190 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: 412 Temperature: 1.100000 Total energy: -872.546226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.546226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.546226 (E_RNA) where: Base-Base interactions energy: -492.820 where: short stacking energy: -212.847 Base-Backbone interact. energy: -2.256 local terms energy: -242.470761 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -62.413 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: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -849.011223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.011223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.211223 (E_RNA) where: Base-Base interactions energy: -490.083 where: short stacking energy: -206.033 Base-Backbone interact. energy: 0.577 local terms energy: -231.705356 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -46.715 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: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -814.570881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.570881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.770881 (E_RNA) where: Base-Base interactions energy: -461.522 where: short stacking energy: -192.673 Base-Backbone interact. energy: -0.750 local terms energy: -215.498524 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -43.495 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: 412 Temperature: 1.250000 Total energy: -768.910082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.910082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.910082 (E_RNA) where: Base-Base interactions energy: -433.948 where: short stacking energy: -180.348 Base-Backbone interact. energy: -1.267 local terms energy: -198.695758 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -37.062 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: 412 Temperature: 1.300000 Total energy: -775.390418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.390418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.190418 (E_RNA) where: Base-Base interactions energy: -440.636 where: short stacking energy: -194.426 Base-Backbone interact. energy: -1.212 local terms energy: -200.341859 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -50.718 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: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -765.643561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.643561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.843561 (E_RNA) where: Base-Base interactions energy: -418.898 where: short stacking energy: -179.771 Base-Backbone interact. energy: -0.533 local terms energy: -209.412125 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -34.669 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: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1044.606005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.606005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.806005 (E_RNA) where: Base-Base interactions energy: -627.067 where: short stacking energy: -278.657 Base-Backbone interact. energy: -1.775 local terms energy: -278.963555 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -63.528 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -76.083 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: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -982.557846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.557846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.757846 (E_RNA) where: Base-Base interactions energy: -580.443 where: short stacking energy: -230.032 Base-Backbone interact. energy: -2.947 local terms energy: -262.368118 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -60.554 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: 413 Temperature: 1.000000 Total energy: -920.597820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.597820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.197820 (E_RNA) where: Base-Base interactions energy: -532.841 where: short stacking energy: -231.430 Base-Backbone interact. energy: -0.819 local terms energy: -255.538043 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -45.326 tors. eta vs tors. theta energy: -61.174 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: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -945.401230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.401230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.601230 (E_RNA) where: Base-Base interactions energy: -549.335 where: short stacking energy: -255.127 Base-Backbone interact. energy: -0.993 local terms energy: -258.273303 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -70.036 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: 413 Temperature: 1.100000 Total energy: -875.630349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.630349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.830349 (E_RNA) where: Base-Base interactions energy: -500.177 where: short stacking energy: -224.236 Base-Backbone interact. energy: -1.682 local terms energy: -236.971036 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -58.779 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: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -851.607934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.607934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.207934 (E_RNA) where: Base-Base interactions energy: -503.396 where: short stacking energy: -206.750 Base-Backbone interact. energy: -0.035 local terms energy: -216.777067 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -53.261 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: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -807.557529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.557529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.557529 (E_RNA) where: Base-Base interactions energy: -467.952 where: short stacking energy: -197.771 Base-Backbone interact. energy: -0.741 local terms energy: -203.864754 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -51.574 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: 413 Temperature: 1.250000 Total energy: -786.161670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.161670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.561670 (E_RNA) where: Base-Base interactions energy: -443.060 where: short stacking energy: -192.446 Base-Backbone interact. energy: 0.730 local terms energy: -214.231639 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -48.249 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: 413 Temperature: 1.300000 Total energy: -745.955556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.955556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.755556 (E_RNA) where: Base-Base interactions energy: -418.194 where: short stacking energy: -163.797 Base-Backbone interact. energy: 0.723 local terms energy: -195.284506 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -35.761 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: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -734.765167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.765167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.965167 (E_RNA) where: Base-Base interactions energy: -389.302 where: short stacking energy: -163.454 Base-Backbone interact. energy: -1.239 local terms energy: -207.423627 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -43.536 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: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1022.681806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.681806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.881806 (E_RNA) where: Base-Base interactions energy: -635.336 where: short stacking energy: -266.414 Base-Backbone interact. energy: 0.046 local terms energy: -259.592067 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -66.405 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: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1010.253056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.253056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.253056 (E_RNA) where: Base-Base interactions energy: -603.235 where: short stacking energy: -270.943 Base-Backbone interact. energy: -0.906 local terms energy: -271.111962 where: bonds (distance) C4'-P energy: -51.549 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -71.776 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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -920.350245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.350245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.350245 (E_RNA) where: Base-Base interactions energy: -515.054 where: short stacking energy: -234.642 Base-Backbone interact. energy: -0.073 local terms energy: -270.223545 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -59.076 flat angles P-C4'-P energy: -48.920 tors. eta vs tors. theta energy: -65.901 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: 414 Temperature: 1.050000 Total energy: -942.313990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.313990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.113990 (E_RNA) where: Base-Base interactions energy: -548.693 where: short stacking energy: -255.250 Base-Backbone interact. energy: -0.712 local terms energy: -259.709422 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -65.817 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: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -893.838754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.838754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.638754 (E_RNA) where: Base-Base interactions energy: -511.900 where: short stacking energy: -224.601 Base-Backbone interact. energy: -0.589 local terms energy: -248.150134 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -57.699 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: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -865.157196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.157196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.557196 (E_RNA) where: Base-Base interactions energy: -502.141 where: short stacking energy: -219.809 Base-Backbone interact. energy: -0.181 local terms energy: -233.235319 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -59.156 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: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -806.425428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.425428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.225428 (E_RNA) where: Base-Base interactions energy: -459.369 where: short stacking energy: -194.886 Base-Backbone interact. energy: -0.144 local terms energy: -213.712025 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -45.762 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: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -785.309651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.309651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.909651 (E_RNA) where: Base-Base interactions energy: -431.726 where: short stacking energy: -188.886 Base-Backbone interact. energy: -0.344 local terms energy: -221.839781 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -60.142 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -42.866 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: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -748.858124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.858124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.658124 (E_RNA) where: Base-Base interactions energy: -424.647 where: short stacking energy: -175.877 Base-Backbone interact. energy: 0.165 local terms energy: -191.175237 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -50.050 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: 414 Temperature: 1.350000 Total energy: -746.760090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.760090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.560090 (E_RNA) where: Base-Base interactions energy: -447.916 where: short stacking energy: -186.428 Base-Backbone interact. energy: 1.710 local terms energy: -167.354805 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -44.045 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: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1024.453290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.453290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.453290 (E_RNA) where: Base-Base interactions energy: -630.499 where: short stacking energy: -259.068 Base-Backbone interact. energy: -1.827 local terms energy: -266.127023 where: bonds (distance) C4'-P energy: -54.179 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -65.747 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: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1006.322876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.322876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.922876 (E_RNA) where: Base-Base interactions energy: -594.050 where: short stacking energy: -277.643 Base-Backbone interact. energy: -0.800 local terms energy: -280.072774 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -60.549 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -80.905 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: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -933.036382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.036382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.836382 (E_RNA) where: Base-Base interactions energy: -537.182 where: short stacking energy: -245.059 Base-Backbone interact. energy: -2.508 local terms energy: -260.146671 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -56.249 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -64.192 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: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -935.388776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.388776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.588776 (E_RNA) where: Base-Base interactions energy: -531.186 where: short stacking energy: -234.829 Base-Backbone interact. energy: -1.918 local terms energy: -265.485522 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -61.226 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: 415 Temperature: 1.100000 Total energy: -910.450552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.450552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.650552 (E_RNA) where: Base-Base interactions energy: -523.128 where: short stacking energy: -235.414 Base-Backbone interact. energy: -0.826 local terms energy: -249.696987 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -70.901 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: 415 Temperature: 1.150000 Total energy: -824.721085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.721085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.921085 (E_RNA) where: Base-Base interactions energy: -471.414 where: short stacking energy: -186.379 Base-Backbone interact. energy: 0.395 local terms energy: -216.902085 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -41.961 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: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -866.349173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.349173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.749173 (E_RNA) where: Base-Base interactions energy: -510.077 where: short stacking energy: -211.074 Base-Backbone interact. energy: 0.318 local terms energy: -226.989831 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -49.560 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: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -781.178762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.178762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.378762 (E_RNA) where: Base-Base interactions energy: -426.362 where: short stacking energy: -176.099 Base-Backbone interact. energy: -0.247 local terms energy: -217.769633 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -42.851 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: 415 Temperature: 1.300000 Total energy: -772.529614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.529614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.729614 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -187.939 Base-Backbone interact. energy: -0.546 local terms energy: -218.010039 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -52.854 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: 415 Temperature: 1.350000 Total energy: -761.132314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.132314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.132314 (E_RNA) where: Base-Base interactions energy: -418.414 where: short stacking energy: -180.340 Base-Backbone interact. energy: 1.515 local terms energy: -209.232852 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -52.784 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: 416 Temperature: 0.900000 Total energy: -1040.237205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.237205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.437205 (E_RNA) where: Base-Base interactions energy: -597.796 where: short stacking energy: -277.215 Base-Backbone interact. energy: -1.046 local terms energy: -304.595449 where: bonds (distance) C4'-P energy: -60.908 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -57.896 flat angles P-C4'-P energy: -48.493 tors. eta vs tors. theta energy: -84.273 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: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1013.789205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.789205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.989205 (E_RNA) where: Base-Base interactions energy: -614.359 where: short stacking energy: -255.258 Base-Backbone interact. energy: -1.609 local terms energy: -261.020653 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -58.520 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -63.906 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: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -945.878947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.878947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.878947 (E_RNA) where: Base-Base interactions energy: -554.929 where: short stacking energy: -248.677 Base-Backbone interact. energy: 0.781 local terms energy: -256.731449 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -56.356 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -62.112 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: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -925.870709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.870709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.870709 (E_RNA) where: Base-Base interactions energy: -543.902 where: short stacking energy: -252.287 Base-Backbone interact. energy: -2.141 local terms energy: -244.827289 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -64.105 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: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -881.208635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.208635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.408635 (E_RNA) where: Base-Base interactions energy: -503.803 where: short stacking energy: -230.142 Base-Backbone interact. energy: 0.665 local terms energy: -241.270857 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -59.186 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: 416 Temperature: 1.150000 Total energy: -830.545883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.545883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.545883 (E_RNA) where: Base-Base interactions energy: -457.583 where: short stacking energy: -189.108 Base-Backbone interact. energy: 5.002 local terms energy: -242.965256 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -49.747 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: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -793.787439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.787439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.587439 (E_RNA) where: Base-Base interactions energy: -438.864 where: short stacking energy: -192.010 Base-Backbone interact. energy: 0.054 local terms energy: -221.777282 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -49.663 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: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -828.776185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.776185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.976185 (E_RNA) where: Base-Base interactions energy: -484.885 where: short stacking energy: -193.540 Base-Backbone interact. energy: -0.968 local terms energy: -215.123352 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -48.501 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: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -780.555316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.555316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.355316 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -188.118 Base-Backbone interact. energy: -0.267 local terms energy: -206.077663 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -45.106 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: 416 Temperature: 1.350000 Total energy: -763.228788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.228788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.228788 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -182.892 Base-Backbone interact. energy: -2.675 local terms energy: -203.893907 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -36.832 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: 417 Temperature: 0.900000 Total energy: -1014.618784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.618784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.418784 (E_RNA) where: Base-Base interactions energy: -588.539 where: short stacking energy: -268.689 Base-Backbone interact. energy: -1.680 local terms energy: -291.199421 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -63.231 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -81.254 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: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1003.545397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.545397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.145397 (E_RNA) where: Base-Base interactions energy: -623.548 where: short stacking energy: -254.318 Base-Backbone interact. energy: -3.126 local terms energy: -245.471368 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -58.410 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: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -959.900664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.900664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.900664 (E_RNA) where: Base-Base interactions energy: -560.561 where: short stacking energy: -258.533 Base-Backbone interact. energy: 0.748 local terms energy: -265.086829 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -63.248 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: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -894.451801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.451801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.651801 (E_RNA) where: Base-Base interactions energy: -523.889 where: short stacking energy: -229.787 Base-Backbone interact. energy: -0.557 local terms energy: -233.205631 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -60.801 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: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -865.488847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.488847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.888847 (E_RNA) where: Base-Base interactions energy: -506.920 where: short stacking energy: -223.714 Base-Backbone interact. energy: -0.649 local terms energy: -228.319696 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -52.864 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: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -838.787927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.787927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.187927 (E_RNA) where: Base-Base interactions energy: -490.702 where: short stacking energy: -212.054 Base-Backbone interact. energy: -0.817 local terms energy: -217.668265 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -54.969 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: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -805.077019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.077019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.477019 (E_RNA) where: Base-Base interactions energy: -462.592 where: short stacking energy: -202.261 Base-Backbone interact. energy: -0.369 local terms energy: -212.516299 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -55.972 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: 417 Temperature: 1.250000 Total energy: -812.279795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.279795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.479795 (E_RNA) where: Base-Base interactions energy: -452.495 where: short stacking energy: -184.600 Base-Backbone interact. energy: 0.132 local terms energy: -223.116429 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -46.479 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: 417 Temperature: 1.300000 Total energy: -784.784970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.784970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.184970 (E_RNA) where: Base-Base interactions energy: -461.906 where: short stacking energy: -174.256 Base-Backbone interact. energy: -0.213 local terms energy: -202.065598 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -765.705515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.705515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.905515 (E_RNA) where: Base-Base interactions energy: -436.951 where: short stacking energy: -184.517 Base-Backbone interact. energy: -0.247 local terms energy: -191.707157 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -44.281 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: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1012.838715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.838715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.838715 (E_RNA) where: Base-Base interactions energy: -623.484 where: short stacking energy: -245.153 Base-Backbone interact. energy: -2.356 local terms energy: -251.998758 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -52.497 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -65.277 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: 418 Temperature: 0.950000 Total energy: -1004.093054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.093054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.293054 (E_RNA) where: Base-Base interactions energy: -601.437 where: short stacking energy: -272.271 Base-Backbone interact. energy: -1.140 local terms energy: -264.715596 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -74.210 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: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -956.319904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.319904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.319904 (E_RNA) where: Base-Base interactions energy: -554.999 where: short stacking energy: -249.341 Base-Backbone interact. energy: 0.579 local terms energy: -266.900175 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -56.607 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -70.364 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: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -901.323736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.323736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.523736 (E_RNA) where: Base-Base interactions energy: -520.682 where: short stacking energy: -240.646 Base-Backbone interact. energy: 0.698 local terms energy: -244.539330 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -65.003 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -63.403 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: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -897.155366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.155366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.755366 (E_RNA) where: Base-Base interactions energy: -512.447 where: short stacking energy: -233.044 Base-Backbone interact. energy: -0.993 local terms energy: -252.315392 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: -64.707 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: 418 Temperature: 1.150000 Total energy: -851.602828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.602828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.402828 (E_RNA) where: Base-Base interactions energy: -487.327 where: short stacking energy: -213.769 Base-Backbone interact. energy: -1.522 local terms energy: -229.554068 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -53.062 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: 418 Temperature: 1.200000 Total energy: -808.015686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.015686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.215686 (E_RNA) where: Base-Base interactions energy: -466.439 where: short stacking energy: -194.723 Base-Backbone interact. energy: -1.805 local terms energy: -202.972014 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -46.736 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: 418 Temperature: 1.250000 Total energy: -761.893167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.893167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.693167 (E_RNA) where: Base-Base interactions energy: -436.010 where: short stacking energy: -175.523 Base-Backbone interact. energy: -0.493 local terms energy: -192.190832 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -40.351 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: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -761.082821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.082821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.482821 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -171.988 Base-Backbone interact. energy: -2.657 local terms energy: -204.403226 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -39.386 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: 418 Temperature: 1.350000 Total energy: -770.343398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.343398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.543398 (E_RNA) where: Base-Base interactions energy: -443.906 where: short stacking energy: -180.665 Base-Backbone interact. energy: -0.758 local terms energy: -197.879459 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -34.592 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: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1033.124285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.124285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.124285 (E_RNA) where: Base-Base interactions energy: -627.295 where: short stacking energy: -263.986 Base-Backbone interact. energy: -1.668 local terms energy: -269.161943 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -60.232 flat angles P-C4'-P energy: -46.840 tors. eta vs tors. theta energy: -67.195 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: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -989.970379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.970379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.170379 (E_RNA) where: Base-Base interactions energy: -567.825 where: short stacking energy: -271.990 Base-Backbone interact. energy: -0.918 local terms energy: -284.427024 where: bonds (distance) C4'-P energy: -53.300 bonds (distance) P-C4' energy: -58.736 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -70.986 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: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -963.754890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.754890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.354890 (E_RNA) where: Base-Base interactions energy: -561.164 where: short stacking energy: -266.475 Base-Backbone interact. energy: 0.211 local terms energy: -271.402016 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -56.293 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -76.243 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: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -917.111378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.111378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.311378 (E_RNA) where: Base-Base interactions energy: -525.180 where: short stacking energy: -234.532 Base-Backbone interact. energy: -1.689 local terms energy: -253.441713 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -62.990 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -65.487 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: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -883.344514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.344514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.344514 (E_RNA) where: Base-Base interactions energy: -520.303 where: short stacking energy: -227.965 Base-Backbone interact. energy: 0.718 local terms energy: -228.759577 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -54.320 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: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -856.726876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.726876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.726876 (E_RNA) where: Base-Base interactions energy: -503.474 where: short stacking energy: -216.424 Base-Backbone interact. energy: -1.132 local terms energy: -217.121185 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -53.046 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: 419 Temperature: 1.200000 Total energy: -802.793127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.793127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.793127 (E_RNA) where: Base-Base interactions energy: -457.364 where: short stacking energy: -195.584 Base-Backbone interact. energy: -0.628 local terms energy: -209.800872 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -49.897 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: 419 Temperature: 1.250000 Total energy: -772.392203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.392203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.192203 (E_RNA) where: Base-Base interactions energy: -424.643 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.671 local terms energy: -213.878162 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -36.393 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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -757.148367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.148367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.948367 (E_RNA) where: Base-Base interactions energy: -416.489 where: short stacking energy: -179.412 Base-Backbone interact. energy: 1.654 local terms energy: -209.112529 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -37.418 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: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -735.038662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.038662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.038662 (E_RNA) where: Base-Base interactions energy: -425.403 where: short stacking energy: -171.909 Base-Backbone interact. energy: -0.153 local terms energy: -183.482595 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -43.329 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: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1024.788013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.788013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.788013 (E_RNA) where: Base-Base interactions energy: -616.144 where: short stacking energy: -268.203 Base-Backbone interact. energy: -1.023 local terms energy: -272.620640 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -60.336 flat angles C4'-P-C4' energy: -57.513 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -74.375 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: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -977.019616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.019616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.019616 (E_RNA) where: Base-Base interactions energy: -570.519 where: short stacking energy: -240.238 Base-Backbone interact. energy: -0.960 local terms energy: -270.540367 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -68.892 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: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -984.556467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.556467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.756467 (E_RNA) where: Base-Base interactions energy: -569.659 where: short stacking energy: -248.258 Base-Backbone interact. energy: -1.567 local terms energy: -276.530933 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -60.176 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -74.156 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: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -925.379470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.379470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.579470 (E_RNA) where: Base-Base interactions energy: -535.235 where: short stacking energy: -238.817 Base-Backbone interact. energy: 7.869 local terms energy: -261.213193 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -64.797 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: 420 Temperature: 1.100000 Total energy: -871.001754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.001754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.801754 (E_RNA) where: Base-Base interactions energy: -507.078 where: short stacking energy: -227.870 Base-Backbone interact. energy: -0.840 local terms energy: -229.883553 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -57.082 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: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -853.520144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.520144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.720144 (E_RNA) where: Base-Base interactions energy: -481.197 where: short stacking energy: -213.814 Base-Backbone interact. energy: -0.517 local terms energy: -235.005879 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -60.464 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: 420 Temperature: 1.200000 Total energy: -842.247655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.247655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.447655 (E_RNA) where: Base-Base interactions energy: -465.683 where: short stacking energy: -207.596 Base-Backbone interact. energy: -1.863 local terms energy: -237.901706 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -55.625 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: 420 Temperature: 1.250000 Total energy: -758.832542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.832542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.632542 (E_RNA) where: Base-Base interactions energy: -420.433 where: short stacking energy: -174.404 Base-Backbone interact. energy: -2.364 local terms energy: -202.835301 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -35.196 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: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -772.291559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.291559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.891559 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -188.747 Base-Backbone interact. energy: 1.815 local terms energy: -212.216541 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -42.373 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: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -756.901515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.901515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.501515 (E_RNA) where: Base-Base interactions energy: -425.832 where: short stacking energy: -179.525 Base-Backbone interact. energy: 0.352 local terms energy: -200.020823 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -33.590 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: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1015.936163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.936163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.136163 (E_RNA) where: Base-Base interactions energy: -600.753 where: short stacking energy: -258.165 Base-Backbone interact. energy: -0.361 local terms energy: -278.022137 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -54.620 flat angles C4'-P-C4' energy: -62.042 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -72.151 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: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -991.565976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.565976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.365976 (E_RNA) where: Base-Base interactions energy: -587.733 where: short stacking energy: -258.583 Base-Backbone interact. energy: 1.026 local terms energy: -271.659547 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -59.403 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -68.615 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: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -978.000513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.000513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.200513 (E_RNA) where: Base-Base interactions energy: -568.728 where: short stacking energy: -256.096 Base-Backbone interact. energy: -0.129 local terms energy: -272.343031 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -63.560 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -72.741 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: 421 Temperature: 1.050000 Total energy: -896.184548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.184548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.384548 (E_RNA) where: Base-Base interactions energy: -505.531 where: short stacking energy: -232.166 Base-Backbone interact. energy: -1.036 local terms energy: -252.818361 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -54.997 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -53.562 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: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -862.667597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.667597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.667597 (E_RNA) where: Base-Base interactions energy: -493.236 where: short stacking energy: -220.042 Base-Backbone interact. energy: 1.718 local terms energy: -236.149749 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -57.741 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -57.994 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: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -853.746233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.746233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.746233 (E_RNA) where: Base-Base interactions energy: -474.242 where: short stacking energy: -205.828 Base-Backbone interact. energy: -0.655 local terms energy: -243.849304 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -56.098 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: 421 Temperature: 1.200000 Total energy: -798.284080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.284080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.484080 (E_RNA) where: Base-Base interactions energy: -450.200 where: short stacking energy: -171.486 Base-Backbone interact. energy: 0.679 local terms energy: -211.962486 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -47.228 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: 421 Temperature: 1.250000 Total energy: -791.634086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.634086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.834086 (E_RNA) where: Base-Base interactions energy: -430.219 where: short stacking energy: -189.053 Base-Backbone interact. energy: -2.278 local terms energy: -222.336375 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -55.684 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: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -758.892546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.892546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.092546 (E_RNA) where: Base-Base interactions energy: -426.492 where: short stacking energy: -170.328 Base-Backbone interact. energy: 1.317 local terms energy: -196.917061 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -36.775 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: 421 Temperature: 1.350000 Total energy: -725.600820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.600820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.800820 (E_RNA) where: Base-Base interactions energy: -400.334 where: short stacking energy: -174.396 Base-Backbone interact. energy: 0.265 local terms energy: -197.731465 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -37.239 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: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1024.072078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.072078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.672078 (E_RNA) where: Base-Base interactions energy: -614.565 where: short stacking energy: -264.977 Base-Backbone interact. energy: -1.832 local terms energy: -276.275100 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -55.930 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -69.804 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: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -982.355741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.355741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.555741 (E_RNA) where: Base-Base interactions energy: -570.781 where: short stacking energy: -255.176 Base-Backbone interact. energy: -0.368 local terms energy: -274.407124 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -70.818 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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -974.313063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.313063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.513063 (E_RNA) where: Base-Base interactions energy: -561.551 where: short stacking energy: -258.117 Base-Backbone interact. energy: -0.413 local terms energy: -275.549456 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -59.771 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -74.867 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: 422 Temperature: 1.050000 Total energy: -900.310950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.310950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.110950 (E_RNA) where: Base-Base interactions energy: -522.843 where: short stacking energy: -231.430 Base-Backbone interact. energy: 0.434 local terms energy: -244.701755 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -52.646 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: 422 Temperature: 1.100000 Total energy: -852.447401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.447401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.447401 (E_RNA) where: Base-Base interactions energy: -491.418 where: short stacking energy: -205.006 Base-Backbone interact. energy: -2.788 local terms energy: -223.241743 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -45.346 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: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -869.554013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.554013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.954013 (E_RNA) where: Base-Base interactions energy: -476.243 where: short stacking energy: -223.021 Base-Backbone interact. energy: -0.685 local terms energy: -263.026346 where: bonds (distance) C4'-P energy: -54.250 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -67.144 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: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -808.295472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.295472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.895472 (E_RNA) where: Base-Base interactions energy: -451.080 where: short stacking energy: -198.114 Base-Backbone interact. energy: -1.897 local terms energy: -223.918717 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -50.452 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: 422 Temperature: 1.250000 Total energy: -791.329757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.329757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.929757 (E_RNA) where: Base-Base interactions energy: -445.657 where: short stacking energy: -187.841 Base-Backbone interact. energy: -0.919 local terms energy: -213.353657 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -46.361 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: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -755.601129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.601129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.801129 (E_RNA) where: Base-Base interactions energy: -425.455 where: short stacking energy: -175.930 Base-Backbone interact. energy: 3.305 local terms energy: -196.650570 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -33.263 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: 422 Temperature: 1.350000 Total energy: -739.840342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.840342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.240342 (E_RNA) where: Base-Base interactions energy: -412.277 where: short stacking energy: -157.565 Base-Backbone interact. energy: 0.381 local terms energy: -198.344775 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -34.818 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: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1036.210663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.210663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.010663 (E_RNA) where: Base-Base interactions energy: -629.688 where: short stacking energy: -257.686 Base-Backbone interact. energy: -3.506 local terms energy: -269.816683 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -75.368 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: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -985.709794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.709794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.909794 (E_RNA) where: Base-Base interactions energy: -563.607 where: short stacking energy: -248.132 Base-Backbone interact. energy: -0.611 local terms energy: -284.692097 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -45.354 tors. eta vs tors. theta energy: -73.452 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: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -953.288088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.288088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.288088 (E_RNA) where: Base-Base interactions energy: -546.018 where: short stacking energy: -258.222 Base-Backbone interact. energy: -1.725 local terms energy: -270.545350 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -41.938 tors. eta vs tors. theta energy: -71.287 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: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -905.097323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.097323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.297323 (E_RNA) where: Base-Base interactions energy: -512.635 where: short stacking energy: -227.584 Base-Backbone interact. energy: -0.371 local terms energy: -255.291138 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -59.436 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: 423 Temperature: 1.100000 Total energy: -879.264329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.264329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.264329 (E_RNA) where: Base-Base interactions energy: -498.165 where: short stacking energy: -207.111 Base-Backbone interact. energy: -0.366 local terms energy: -245.733031 where: bonds (distance) C4'-P energy: -55.469 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -53.120 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: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -881.372046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.372046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.372046 (E_RNA) where: Base-Base interactions energy: -508.630 where: short stacking energy: -230.575 Base-Backbone interact. energy: -2.656 local terms energy: -235.086851 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -57.679 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: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -797.292934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.292934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.492934 (E_RNA) where: Base-Base interactions energy: -441.188 where: short stacking energy: -192.331 Base-Backbone interact. energy: -1.309 local terms energy: -226.995218 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -43.239 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: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -793.146544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.146544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.146544 (E_RNA) where: Base-Base interactions energy: -440.282 where: short stacking energy: -181.068 Base-Backbone interact. energy: 0.691 local terms energy: -218.555194 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -38.784 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: 423 Temperature: 1.300000 Total energy: -759.660996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.660996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.460996 (E_RNA) where: Base-Base interactions energy: -441.328 where: short stacking energy: -185.972 Base-Backbone interact. energy: 3.005 local terms energy: -188.138168 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -37.570 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: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -751.620842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.620842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.220842 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -191.522 Base-Backbone interact. energy: 3.240 local terms energy: -190.288522 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -45.925 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: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1049.264704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.264704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.264704 (E_RNA) where: Base-Base interactions energy: -635.282 where: short stacking energy: -265.969 Base-Backbone interact. energy: -3.797 local terms energy: -275.185326 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -70.457 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: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -971.869267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.869267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.469267 (E_RNA) where: Base-Base interactions energy: -565.745 where: short stacking energy: -260.568 Base-Backbone interact. energy: 0.731 local terms energy: -275.455587 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -64.592 flat angles P-C4'-P energy: -45.932 tors. eta vs tors. theta energy: -75.848 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: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -937.392043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.392043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.192043 (E_RNA) where: Base-Base interactions energy: -538.358 where: short stacking energy: -236.662 Base-Backbone interact. energy: -1.184 local terms energy: -264.650697 where: bonds (distance) C4'-P energy: -55.298 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -62.951 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: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -943.786402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.786402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.586402 (E_RNA) where: Base-Base interactions energy: -545.799 where: short stacking energy: -247.426 Base-Backbone interact. energy: -0.724 local terms energy: -264.062604 where: bonds (distance) C4'-P energy: -50.970 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -73.604 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: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -917.758906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.758906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.958906 (E_RNA) where: Base-Base interactions energy: -530.421 where: short stacking energy: -238.119 Base-Backbone interact. energy: -0.116 local terms energy: -250.421558 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -68.889 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: 424 Temperature: 1.150000 Total energy: -870.430035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.430035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.430035 (E_RNA) where: Base-Base interactions energy: -507.878 where: short stacking energy: -216.555 Base-Backbone interact. energy: -0.611 local terms energy: -226.941092 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -52.656 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: 424 Temperature: 1.200000 Total energy: -811.666013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.666013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.866013 (E_RNA) where: Base-Base interactions energy: -453.962 where: short stacking energy: -189.670 Base-Backbone interact. energy: 1.154 local terms energy: -222.057352 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -44.576 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: 424 Temperature: 1.250000 Total energy: -815.545113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.545113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.545113 (E_RNA) where: Base-Base interactions energy: -463.839 where: short stacking energy: -203.551 Base-Backbone interact. energy: -2.727 local terms energy: -213.979779 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -52.244 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: 424 Temperature: 1.300000 Total energy: -762.704999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.704999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.704999 (E_RNA) where: Base-Base interactions energy: -426.304 where: short stacking energy: -178.055 Base-Backbone interact. energy: -1.057 local terms energy: -200.344174 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -38.429 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: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -738.920527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.920527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.920527 (E_RNA) where: Base-Base interactions energy: -416.504 where: short stacking energy: -173.949 Base-Backbone interact. energy: -1.302 local terms energy: -186.115180 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -44.018 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: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1033.102159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.102159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.102159 (E_RNA) where: Base-Base interactions energy: -625.805 where: short stacking energy: -259.456 Base-Backbone interact. energy: -1.843 local terms energy: -270.454160 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -60.132 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -70.897 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: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -966.598904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.598904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.398904 (E_RNA) where: Base-Base interactions energy: -559.900 where: short stacking energy: -266.599 Base-Backbone interact. energy: -0.592 local terms energy: -272.906739 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -70.458 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: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -938.070121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.070121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.070121 (E_RNA) where: Base-Base interactions energy: -532.092 where: short stacking energy: -233.487 Base-Backbone interact. energy: -1.917 local terms energy: -269.061120 where: bonds (distance) C4'-P energy: -59.698 bonds (distance) P-C4' energy: -54.206 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -62.629 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: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -907.591298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.591298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.791298 (E_RNA) where: Base-Base interactions energy: -517.234 where: short stacking energy: -232.574 Base-Backbone interact. energy: 1.450 local terms energy: -255.007136 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -65.752 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: 425 Temperature: 1.100000 Total energy: -915.166347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.166347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.566347 (E_RNA) where: Base-Base interactions energy: -545.556 where: short stacking energy: -251.637 Base-Backbone interact. energy: -0.305 local terms energy: -239.705201 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -68.366 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: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -844.758922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.758922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.358922 (E_RNA) where: Base-Base interactions energy: -495.325 where: short stacking energy: -202.530 Base-Backbone interact. energy: -0.293 local terms energy: -217.740463 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -50.152 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: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -819.516671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.516671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.316671 (E_RNA) where: Base-Base interactions energy: -469.327 where: short stacking energy: -199.660 Base-Backbone interact. energy: 0.962 local terms energy: -217.951760 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -49.123 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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -798.909050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.909050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.709050 (E_RNA) where: Base-Base interactions energy: -444.214 where: short stacking energy: -180.488 Base-Backbone interact. energy: -1.476 local terms energy: -220.019559 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -44.026 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: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -762.006870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.006870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.606870 (E_RNA) where: Base-Base interactions energy: -434.548 where: short stacking energy: -176.535 Base-Backbone interact. energy: -1.991 local terms energy: -194.067830 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -35.960 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: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -735.303846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.303846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.503846 (E_RNA) where: Base-Base interactions energy: -403.806 where: short stacking energy: -178.293 Base-Backbone interact. energy: -1.592 local terms energy: -202.105787 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -41.760 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: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1030.029205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.029205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.229205 (E_RNA) where: Base-Base interactions energy: -611.134 where: short stacking energy: -260.282 Base-Backbone interact. energy: -0.840 local terms energy: -281.256048 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -59.065 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -74.945 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: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -973.277521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.277521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.277521 (E_RNA) where: Base-Base interactions energy: -579.585 where: short stacking energy: -274.752 Base-Backbone interact. energy: -0.867 local terms energy: -257.825684 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -75.946 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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -954.362981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.362981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.162981 (E_RNA) where: Base-Base interactions energy: -567.292 where: short stacking energy: -238.262 Base-Backbone interact. energy: 1.536 local terms energy: -255.406663 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -56.579 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: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -913.150898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.150898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.150899 (E_RNA) where: Base-Base interactions energy: -516.219 where: short stacking energy: -228.362 Base-Backbone interact. energy: 1.799 local terms energy: -263.730902 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -64.143 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: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -906.597525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.597525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.797525 (E_RNA) where: Base-Base interactions energy: -519.012 where: short stacking energy: -223.893 Base-Backbone interact. energy: -0.673 local terms energy: -250.112508 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -66.290 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: 426 Temperature: 1.150000 Total energy: -848.412243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.412243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.612243 (E_RNA) where: Base-Base interactions energy: -484.620 where: short stacking energy: -205.567 Base-Backbone interact. energy: 0.312 local terms energy: -227.304557 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -48.206 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: 426 Temperature: 1.200000 Total energy: -821.319605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.319605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.119605 (E_RNA) where: Base-Base interactions energy: -463.007 where: short stacking energy: -188.659 Base-Backbone interact. energy: -2.495 local terms energy: -222.616901 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -46.638 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: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -799.478861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.478861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.678861 (E_RNA) where: Base-Base interactions energy: -460.733 where: short stacking energy: -185.005 Base-Backbone interact. energy: 0.673 local terms energy: -211.618611 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -43.747 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: 426 Temperature: 1.300000 Total energy: -757.861515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.861515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.061515 (E_RNA) where: Base-Base interactions energy: -414.046 where: short stacking energy: -172.101 Base-Backbone interact. energy: -0.640 local terms energy: -206.375647 where: bonds (distance) C4'-P energy: -54.036 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -29.548 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: 426 Temperature: 1.350000 Total energy: -736.026495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.026495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.626495 (E_RNA) where: Base-Base interactions energy: -400.618 where: short stacking energy: -172.729 Base-Backbone interact. energy: 0.627 local terms energy: -204.635715 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -36.665 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: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1012.488944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.488944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.488944 (E_RNA) where: Base-Base interactions energy: -594.096 where: short stacking energy: -244.813 Base-Backbone interact. energy: -3.531 local terms energy: -279.861828 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -63.269 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -63.428 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: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -975.617826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.617826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.617826 (E_RNA) where: Base-Base interactions energy: -575.234 where: short stacking energy: -266.852 Base-Backbone interact. energy: -1.086 local terms energy: -264.297269 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -67.655 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -905.930109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.930109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.930109 (E_RNA) where: Base-Base interactions energy: -519.036 where: short stacking energy: -220.850 Base-Backbone interact. energy: -1.548 local terms energy: -250.345549 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -59.685 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: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -927.940825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.940825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.740825 (E_RNA) where: Base-Base interactions energy: -520.195 where: short stacking energy: -227.309 Base-Backbone interact. energy: -1.186 local terms energy: -273.360263 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -58.155 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -68.673 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: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -901.942526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.942526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.942526 (E_RNA) where: Base-Base interactions energy: -506.650 where: short stacking energy: -228.278 Base-Backbone interact. energy: -0.432 local terms energy: -259.860804 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -68.319 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: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -832.814323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.814323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.814323 (E_RNA) where: Base-Base interactions energy: -475.450 where: short stacking energy: -190.682 Base-Backbone interact. energy: -1.170 local terms energy: -221.194215 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -44.235 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: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -822.929144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.929144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.729144 (E_RNA) where: Base-Base interactions energy: -479.979 where: short stacking energy: -216.097 Base-Backbone interact. energy: -0.949 local terms energy: -208.800740 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -54.073 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: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -808.872725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.872725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.672725 (E_RNA) where: Base-Base interactions energy: -449.863 where: short stacking energy: -196.248 Base-Backbone interact. energy: -2.315 local terms energy: -223.494702 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -53.483 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: 427 Temperature: 1.300000 Total energy: -773.200373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.200373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.800373 (E_RNA) where: Base-Base interactions energy: -439.416 where: short stacking energy: -190.563 Base-Backbone interact. energy: 0.887 local terms energy: -203.271786 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -38.785 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: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -754.441760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.441760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.241760 (E_RNA) where: Base-Base interactions energy: -427.442 where: short stacking energy: -184.618 Base-Backbone interact. energy: -0.885 local terms energy: -192.914480 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -40.902 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: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1027.141552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.141552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.341552 (E_RNA) where: Base-Base interactions energy: -600.742 where: short stacking energy: -283.443 Base-Backbone interact. energy: -0.217 local terms energy: -289.382689 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -44.554 tors. eta vs tors. theta energy: -75.505 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: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -993.651575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.651575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.851575 (E_RNA) where: Base-Base interactions energy: -588.939 where: short stacking energy: -249.734 Base-Backbone interact. energy: -2.588 local terms energy: -265.324051 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -48.309 tors. eta vs tors. theta energy: -61.891 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: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -932.980118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.980118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.180118 (E_RNA) where: Base-Base interactions energy: -532.325 where: short stacking energy: -236.811 Base-Backbone interact. energy: -2.887 local terms energy: -260.967503 where: bonds (distance) C4'-P energy: -56.816 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -65.650 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: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -891.229605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.229605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.429605 (E_RNA) where: Base-Base interactions energy: -509.123 where: short stacking energy: -225.165 Base-Backbone interact. energy: -2.188 local terms energy: -243.118400 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -58.232 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: 428 Temperature: 1.100000 Total energy: -909.427184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.427184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.627184 (E_RNA) where: Base-Base interactions energy: -508.130 where: short stacking energy: -210.537 Base-Backbone interact. energy: -0.942 local terms energy: -263.555108 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -57.869 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: 428 Temperature: 1.150000 Total energy: -841.448123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.448123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.648123 (E_RNA) where: Base-Base interactions energy: -479.309 where: short stacking energy: -214.251 Base-Backbone interact. energy: -0.745 local terms energy: -224.594129 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -51.260 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: 428 Temperature: 1.200000 Total energy: -818.836237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.836237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.836237 (E_RNA) where: Base-Base interactions energy: -475.773 where: short stacking energy: -195.519 Base-Backbone interact. energy: -0.912 local terms energy: -207.151093 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -56.365 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: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -771.210034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.210034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.210034 (E_RNA) where: Base-Base interactions energy: -436.285 where: short stacking energy: -192.158 Base-Backbone interact. energy: -0.589 local terms energy: -199.335832 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -39.050 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: 428 Temperature: 1.300000 Total energy: -778.946700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.946700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.546700 (E_RNA) where: Base-Base interactions energy: -435.557 where: short stacking energy: -193.669 Base-Backbone interact. energy: 0.976 local terms energy: -212.965487 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -43.835 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: 428 Temperature: 1.350000 Total energy: -768.604633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.604633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.804633 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -189.313 Base-Backbone interact. energy: 0.958 local terms energy: -192.039447 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -52.406 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: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1008.383483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.383483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.383483 (E_RNA) where: Base-Base interactions energy: -578.877 where: short stacking energy: -269.562 Base-Backbone interact. energy: -2.320 local terms energy: -292.186008 where: bonds (distance) C4'-P energy: -59.533 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -60.269 flat angles P-C4'-P energy: -46.993 tors. eta vs tors. theta energy: -71.846 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: 429 Temperature: 0.950000 Total energy: -966.286370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.286370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.486370 (E_RNA) where: Base-Base interactions energy: -544.560 where: short stacking energy: -255.063 Base-Backbone interact. energy: -0.034 local terms energy: -284.891693 where: bonds (distance) C4'-P energy: -57.063 bonds (distance) P-C4' energy: -56.000 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -72.555 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -978.447042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.447042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.647042 (E_RNA) where: Base-Base interactions energy: -590.097 where: short stacking energy: -233.082 Base-Backbone interact. energy: 5.088 local terms energy: -256.638207 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -58.619 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: 429 Temperature: 1.050000 Total energy: -914.657249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.657249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.657249 (E_RNA) where: Base-Base interactions energy: -523.377 where: short stacking energy: -234.021 Base-Backbone interact. energy: -0.365 local terms energy: -255.915218 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -57.717 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -58.904 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: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -893.250840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.250840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.850840 (E_RNA) where: Base-Base interactions energy: -510.072 where: short stacking energy: -229.746 Base-Backbone interact. energy: -2.275 local terms energy: -249.503208 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -55.155 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: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -834.995116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.995116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.195116 (E_RNA) where: Base-Base interactions energy: -459.682 where: short stacking energy: -190.497 Base-Backbone interact. energy: -0.952 local terms energy: -237.561634 where: bonds (distance) C4'-P energy: -55.589 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -47.729 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: 429 Temperature: 1.200000 Total energy: -815.926307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.926307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.926307 (E_RNA) where: Base-Base interactions energy: -465.518 where: short stacking energy: -192.672 Base-Backbone interact. energy: -0.871 local terms energy: -214.537432 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -52.754 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -48.844 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: 429 Temperature: 1.250000 Total energy: -781.349523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.349523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.149523 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -188.210 Base-Backbone interact. energy: -0.371 local terms energy: -230.141364 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -47.150 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: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -749.225107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.225107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.225107 (E_RNA) where: Base-Base interactions energy: -421.443 where: short stacking energy: -173.125 Base-Backbone interact. energy: 1.319 local terms energy: -194.101400 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -29.997 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: 429 Temperature: 1.350000 Total energy: -753.786276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.786276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.586276 (E_RNA) where: Base-Base interactions energy: -405.748 where: short stacking energy: -158.308 Base-Backbone interact. energy: 5.728 local terms energy: -220.566271 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -37.450 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: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1009.975833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.975833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.975833 (E_RNA) where: Base-Base interactions energy: -596.380 where: short stacking energy: -273.183 Base-Backbone interact. energy: -0.417 local terms energy: -278.178871 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -53.197 flat angles C4'-P-C4' energy: -58.524 flat angles P-C4'-P energy: -44.791 tors. eta vs tors. theta energy: -71.172 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: 430 Temperature: 0.950000 Total energy: -959.077701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.077701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.077701 (E_RNA) where: Base-Base interactions energy: -550.584 where: short stacking energy: -268.544 Base-Backbone interact. energy: -0.435 local terms energy: -273.058915 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -76.384 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: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -969.353618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.353618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.153618 (E_RNA) where: Base-Base interactions energy: -584.912 where: short stacking energy: -230.380 Base-Backbone interact. energy: -2.617 local terms energy: -248.624666 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -58.593 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: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -906.500594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.500594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.100594 (E_RNA) where: Base-Base interactions energy: -516.002 where: short stacking energy: -233.156 Base-Backbone interact. energy: -0.438 local terms energy: -258.661100 where: bonds (distance) C4'-P energy: -53.687 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -58.840 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -60.906 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: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -888.797516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.797516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.797516 (E_RNA) where: Base-Base interactions energy: -505.992 where: short stacking energy: -223.972 Base-Backbone interact. energy: -2.542 local terms energy: -245.263892 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -60.276 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: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -830.030845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.030845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.830845 (E_RNA) where: Base-Base interactions energy: -477.435 where: short stacking energy: -195.367 Base-Backbone interact. energy: -0.887 local terms energy: -218.508984 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -46.753 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: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -799.240001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.240001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.240001 (E_RNA) where: Base-Base interactions energy: -448.025 where: short stacking energy: -199.055 Base-Backbone interact. energy: 3.916 local terms energy: -220.131206 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -50.359 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: 430 Temperature: 1.250000 Total energy: -795.215110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.215110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.215110 (E_RNA) where: Base-Base interactions energy: -447.434 where: short stacking energy: -182.656 Base-Backbone interact. energy: -0.797 local terms energy: -211.984443 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -41.027 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: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -756.332986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.332986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.332986 (E_RNA) where: Base-Base interactions energy: -421.569 where: short stacking energy: -161.874 Base-Backbone interact. energy: -1.037 local terms energy: -198.727544 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -37.618 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: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -750.434705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.434705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.434705 (E_RNA) where: Base-Base interactions energy: -416.087 where: short stacking energy: -178.675 Base-Backbone interact. energy: -0.770 local terms energy: -198.577655 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -38.096 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: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1012.041701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.041701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.041701 (E_RNA) where: Base-Base interactions energy: -593.369 where: short stacking energy: -261.767 Base-Backbone interact. energy: -0.536 local terms energy: -283.136611 where: bonds (distance) C4'-P energy: -55.643 bonds (distance) P-C4' energy: -56.504 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -73.216 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: 431 Temperature: 0.950000 Total energy: -965.787814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.787814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.587814 (E_RNA) where: Base-Base interactions energy: -559.546 where: short stacking energy: -264.618 Base-Backbone interact. energy: -1.177 local terms energy: -271.864619 where: bonds (distance) C4'-P energy: -56.262 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -68.044 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: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -987.080563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.080563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.280563 (E_RNA) where: Base-Base interactions energy: -597.185 where: short stacking energy: -236.882 Base-Backbone interact. energy: -2.446 local terms energy: -250.649594 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -61.525 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: 431 Temperature: 1.050000 Total energy: -914.986506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.986506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.186506 (E_RNA) where: Base-Base interactions energy: -519.762 where: short stacking energy: -238.322 Base-Backbone interact. energy: -1.302 local terms energy: -266.121545 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -63.328 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: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -889.405764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.405764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.205764 (E_RNA) where: Base-Base interactions energy: -503.395 where: short stacking energy: -231.057 Base-Backbone interact. energy: -0.199 local terms energy: -252.611416 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -55.401 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -65.552 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: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -817.698406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.698406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.698406 (E_RNA) where: Base-Base interactions energy: -456.781 where: short stacking energy: -205.127 Base-Backbone interact. energy: -0.494 local terms energy: -225.423036 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -55.000 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: 431 Temperature: 1.200000 Total energy: -798.463651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.463651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.463651 (E_RNA) where: Base-Base interactions energy: -452.447 where: short stacking energy: -198.162 Base-Backbone interact. energy: -1.021 local terms energy: -209.995301 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -45.165 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: 431 Temperature: 1.250000 Total energy: -789.620620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.620620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.220620 (E_RNA) where: Base-Base interactions energy: -443.359 where: short stacking energy: -198.801 Base-Backbone interact. energy: -1.048 local terms energy: -213.813456 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -57.227 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: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -759.720458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.720458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.520458 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -172.092 Base-Backbone interact. energy: 0.207 local terms energy: -205.127530 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -35.398 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: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -751.129464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.129464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.329464 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -175.099 Base-Backbone interact. energy: -0.562 local terms energy: -195.249304 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -42.231 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: 432 Temperature: 0.900000 Total energy: -990.319995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.319995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.319995 (E_RNA) where: Base-Base interactions energy: -558.080 where: short stacking energy: -271.231 Base-Backbone interact. energy: -1.652 local terms energy: -295.588517 where: bonds (distance) C4'-P energy: -54.487 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -63.642 flat angles P-C4'-P energy: -45.546 tors. eta vs tors. theta energy: -79.862 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -977.629681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.629681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.629681 (E_RNA) where: Base-Base interactions energy: -569.187 where: short stacking energy: -254.383 Base-Backbone interact. energy: -0.951 local terms energy: -272.491823 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -62.035 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -74.818 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: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -984.989554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.989554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.989554 (E_RNA) where: Base-Base interactions energy: -590.785 where: short stacking energy: -227.689 Base-Backbone interact. energy: -0.924 local terms energy: -258.280738 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -59.270 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -65.396 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: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -876.207940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.207940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.407940 (E_RNA) where: Base-Base interactions energy: -512.823 where: short stacking energy: -221.179 Base-Backbone interact. energy: -0.680 local terms energy: -225.905222 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -66.719 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: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -860.731057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.731057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.931057 (E_RNA) where: Base-Base interactions energy: -481.745 where: short stacking energy: -225.533 Base-Backbone interact. energy: 0.005 local terms energy: -242.190515 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -65.506 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: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -865.970373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.970373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.770373 (E_RNA) where: Base-Base interactions energy: -490.665 where: short stacking energy: -223.436 Base-Backbone interact. energy: -0.698 local terms energy: -241.407402 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -56.860 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: 432 Temperature: 1.200000 Total energy: -834.677315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.677315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.877315 (E_RNA) where: Base-Base interactions energy: -476.691 where: short stacking energy: -186.155 Base-Backbone interact. energy: 1.780 local terms energy: -222.966231 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -42.404 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: 432 Temperature: 1.250000 Total energy: -764.412302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.412302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.612302 (E_RNA) where: Base-Base interactions energy: -416.130 where: short stacking energy: -193.218 Base-Backbone interact. energy: -0.410 local terms energy: -211.071673 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -50.290 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: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -748.796221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.796221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.796221 (E_RNA) where: Base-Base interactions energy: -417.327 where: short stacking energy: -172.985 Base-Backbone interact. energy: -0.251 local terms energy: -196.218789 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -37.568 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: 432 Temperature: 1.350000 Total energy: -771.537172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.537172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.137172 (E_RNA) where: Base-Base interactions energy: -435.364 where: short stacking energy: -185.066 Base-Backbone interact. energy: 1.874 local terms energy: -206.647536 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -40.418 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: 433 Temperature: 0.900000 Total energy: -978.731191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.731191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.731191 (E_RNA) where: Base-Base interactions energy: -559.486 where: short stacking energy: -267.939 Base-Backbone interact. energy: -0.108 local terms energy: -284.137307 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -65.597 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -76.882 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: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -996.228162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.228162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.228162 (E_RNA) where: Base-Base interactions energy: -582.576 where: short stacking energy: -277.899 Base-Backbone interact. energy: 0.258 local terms energy: -278.909821 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -75.271 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: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -987.151640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.151640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.151640 (E_RNA) where: Base-Base interactions energy: -588.957 where: short stacking energy: -257.961 Base-Backbone interact. energy: -2.208 local terms energy: -260.986016 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -57.606 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -68.761 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: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -876.927847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.927847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.127847 (E_RNA) where: Base-Base interactions energy: -490.908 where: short stacking energy: -215.040 Base-Backbone interact. energy: 0.728 local terms energy: -249.948066 where: bonds (distance) C4'-P energy: -58.271 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -60.397 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: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -877.174805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.174805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.974805 (E_RNA) where: Base-Base interactions energy: -501.259 where: short stacking energy: -201.598 Base-Backbone interact. energy: -2.502 local terms energy: -240.213950 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -54.180 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: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -836.074638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.074638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.874638 (E_RNA) where: Base-Base interactions energy: -469.027 where: short stacking energy: -204.646 Base-Backbone interact. energy: 1.560 local terms energy: -235.407621 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -49.484 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: 433 Temperature: 1.200000 Total energy: -853.064060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.064060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.064060 (E_RNA) where: Base-Base interactions energy: -500.590 where: short stacking energy: -201.976 Base-Backbone interact. energy: -1.451 local terms energy: -216.023044 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -50.371 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: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -767.231078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.231078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.431078 (E_RNA) where: Base-Base interactions energy: -424.750 where: short stacking energy: -171.713 Base-Backbone interact. energy: -0.610 local terms energy: -205.070695 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -36.207 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: 433 Temperature: 1.300000 Total energy: -760.665331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.665331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.265331 (E_RNA) where: Base-Base interactions energy: -417.063 where: short stacking energy: -173.350 Base-Backbone interact. energy: -0.450 local terms energy: -211.752333 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -43.532 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: 433 Temperature: 1.350000 Total energy: -728.460769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.460769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.860769 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.108 local terms energy: -187.625653 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -27.509 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: 434 Temperature: 0.900000 Total energy: -969.878879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.878879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.078879 (E_RNA) where: Base-Base interactions energy: -555.501 where: short stacking energy: -257.014 Base-Backbone interact. energy: -0.324 local terms energy: -277.253528 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -62.954 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -69.614 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: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -992.234724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.234724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.234724 (E_RNA) where: Base-Base interactions energy: -576.593 where: short stacking energy: -258.360 Base-Backbone interact. energy: -1.117 local terms energy: -279.525208 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -74.475 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: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -976.588419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.588419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.588419 (E_RNA) where: Base-Base interactions energy: -591.233 where: short stacking energy: -243.197 Base-Backbone interact. energy: -0.772 local terms energy: -249.583585 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -64.007 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: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -896.361567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.361567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.361567 (E_RNA) where: Base-Base interactions energy: -512.805 where: short stacking energy: -234.082 Base-Backbone interact. energy: 0.731 local terms energy: -249.288372 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -57.496 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: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -888.663018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.663018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.663018 (E_RNA) where: Base-Base interactions energy: -512.164 where: short stacking energy: -223.242 Base-Backbone interact. energy: -0.218 local terms energy: -241.280631 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -64.584 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: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -857.037109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.037109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.037109 (E_RNA) where: Base-Base interactions energy: -496.588 where: short stacking energy: -212.791 Base-Backbone interact. energy: -1.353 local terms energy: -224.096188 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -47.714 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: 434 Temperature: 1.200000 Total energy: -793.954877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.954877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.754877 (E_RNA) where: Base-Base interactions energy: -452.863 where: short stacking energy: -197.353 Base-Backbone interact. energy: 1.695 local terms energy: -209.587381 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -45.732 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: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -775.027423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.027423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.027423 (E_RNA) where: Base-Base interactions energy: -453.326 where: short stacking energy: -184.542 Base-Backbone interact. energy: -0.847 local terms energy: -185.854428 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -36.627 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: 434 Temperature: 1.300000 Total energy: -766.823977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.823977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.823977 (E_RNA) where: Base-Base interactions energy: -420.087 where: short stacking energy: -180.116 Base-Backbone interact. energy: -2.234 local terms energy: -209.503045 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -50.283 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: 434 Temperature: 1.350000 Total energy: -733.033591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.033591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.833591 (E_RNA) where: Base-Base interactions energy: -420.547 where: short stacking energy: -180.719 Base-Backbone interact. energy: 0.130 local terms energy: -179.416450 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -33.917 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: 435 Temperature: 0.900000 Total energy: -994.209134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.209134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.209134 (E_RNA) where: Base-Base interactions energy: -579.279 where: short stacking energy: -271.385 Base-Backbone interact. energy: 0.045 local terms energy: -279.974816 where: bonds (distance) C4'-P energy: -51.691 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -65.161 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -71.231 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: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -980.208836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.208836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.808836 (E_RNA) where: Base-Base interactions energy: -570.001 where: short stacking energy: -266.234 Base-Backbone interact. energy: -0.234 local terms energy: -278.574283 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -54.234 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -73.186 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: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -958.756550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.756550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.556550 (E_RNA) where: Base-Base interactions energy: -570.280 where: short stacking energy: -242.467 Base-Backbone interact. energy: -1.541 local terms energy: -253.735545 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -59.250 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -60.623 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: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -912.541347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.541347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.741347 (E_RNA) where: Base-Base interactions energy: -509.184 where: short stacking energy: -226.741 Base-Backbone interact. energy: -0.764 local terms energy: -265.793199 where: bonds (distance) C4'-P energy: -48.998 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -67.895 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: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -880.118293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.118293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.118293 (E_RNA) where: Base-Base interactions energy: -499.910 where: short stacking energy: -231.166 Base-Backbone interact. energy: -0.078 local terms energy: -245.129822 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -59.179 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: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -836.855794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.855794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.055794 (E_RNA) where: Base-Base interactions energy: -481.275 where: short stacking energy: -214.173 Base-Backbone interact. energy: 3.058 local terms energy: -221.838486 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -51.113 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: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -764.948187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.948187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.148187 (E_RNA) where: Base-Base interactions energy: -420.106 where: short stacking energy: -185.162 Base-Backbone interact. energy: -1.065 local terms energy: -206.977541 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -39.643 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: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -776.765936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.765936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.965936 (E_RNA) where: Base-Base interactions energy: -436.352 where: short stacking energy: -188.963 Base-Backbone interact. energy: -0.490 local terms energy: -203.123202 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.804 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: 435 Temperature: 1.300000 Total energy: -749.059050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.059050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.059050 (E_RNA) where: Base-Base interactions energy: -423.070 where: short stacking energy: -178.576 Base-Backbone interact. energy: -0.358 local terms energy: -190.630729 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -37.402 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: 435 Temperature: 1.350000 Total energy: -728.440983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.440983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.040983 (E_RNA) where: Base-Base interactions energy: -420.433 where: short stacking energy: -165.842 Base-Backbone interact. energy: 0.347 local terms energy: -176.955139 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -25.192 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: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1011.584115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.584115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.384115 (E_RNA) where: Base-Base interactions energy: -599.065 where: short stacking energy: -292.972 Base-Backbone interact. energy: -0.058 local terms energy: -279.261076 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -77.053 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: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -960.055738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.055738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.255738 (E_RNA) where: Base-Base interactions energy: -553.621 where: short stacking energy: -267.028 Base-Backbone interact. energy: -0.299 local terms energy: -269.335837 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -43.489 tors. eta vs tors. theta energy: -69.463 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: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -978.317356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.317356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.317356 (E_RNA) where: Base-Base interactions energy: -577.030 where: short stacking energy: -232.272 Base-Backbone interact. energy: -1.318 local terms energy: -264.969885 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -56.697 flat angles C4'-P-C4' energy: -59.587 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -61.171 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: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -915.643771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.643771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.843771 (E_RNA) where: Base-Base interactions energy: -533.208 where: short stacking energy: -235.336 Base-Backbone interact. energy: -1.134 local terms energy: -244.501936 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -62.156 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: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -857.720176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.720176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.720176 (E_RNA) where: Base-Base interactions energy: -486.586 where: short stacking energy: -214.689 Base-Backbone interact. energy: -0.547 local terms energy: -235.586657 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -59.254 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -47.658 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: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -865.974947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.974947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.974947 (E_RNA) where: Base-Base interactions energy: -487.763 where: short stacking energy: -225.438 Base-Backbone interact. energy: 3.098 local terms energy: -246.309381 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -60.733 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: 436 Temperature: 1.200000 Total energy: -780.314720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.314720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.114720 (E_RNA) where: Base-Base interactions energy: -425.948 where: short stacking energy: -180.061 Base-Backbone interact. energy: -1.027 local terms energy: -220.139465 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -46.223 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: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -751.127793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.127793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.927793 (E_RNA) where: Base-Base interactions energy: -419.707 where: short stacking energy: -165.152 Base-Backbone interact. energy: 0.626 local terms energy: -198.846811 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -36.024 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: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -769.579775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.579775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.579775 (E_RNA) where: Base-Base interactions energy: -433.405 where: short stacking energy: -188.755 Base-Backbone interact. energy: 0.027 local terms energy: -201.201874 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -47.872 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: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -712.713092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.713092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.313092 (E_RNA) where: Base-Base interactions energy: -399.162 where: short stacking energy: -146.864 Base-Backbone interact. energy: 1.296 local terms energy: -183.447896 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -28.735 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: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1021.101651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.101651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.301651 (E_RNA) where: Base-Base interactions energy: -592.588 where: short stacking energy: -280.267 Base-Backbone interact. energy: -0.418 local terms energy: -291.295171 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -64.413 flat angles P-C4'-P energy: -46.211 tors. eta vs tors. theta energy: -77.015 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: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -997.328886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.328886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.128886 (E_RNA) where: Base-Base interactions energy: -601.456 where: short stacking energy: -249.606 Base-Backbone interact. energy: -2.019 local terms energy: -260.653842 where: bonds (distance) C4'-P energy: -62.452 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -62.690 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: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -957.587368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.587368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.587368 (E_RNA) where: Base-Base interactions energy: -552.453 where: short stacking energy: -256.113 Base-Backbone interact. energy: -1.475 local terms energy: -268.659600 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -58.912 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -75.835 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: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -912.101088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.101088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.301088 (E_RNA) where: Base-Base interactions energy: -529.388 where: short stacking energy: -227.809 Base-Backbone interact. energy: -1.131 local terms energy: -244.783002 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -56.918 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: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -883.938615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.938615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.138615 (E_RNA) where: Base-Base interactions energy: -506.389 where: short stacking energy: -227.946 Base-Backbone interact. energy: -0.153 local terms energy: -240.596630 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -61.356 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -55.338 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: 437 Temperature: 1.150000 Total energy: -823.069318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.069318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.269318 (E_RNA) where: Base-Base interactions energy: -457.393 where: short stacking energy: -197.319 Base-Backbone interact. energy: -0.307 local terms energy: -228.569596 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -44.963 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: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -801.089262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.089262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.089262 (E_RNA) where: Base-Base interactions energy: -464.062 where: short stacking energy: -182.224 Base-Backbone interact. energy: 0.046 local terms energy: -202.073350 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -44.679 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: 437 Temperature: 1.250000 Total energy: -773.239152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.239152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.239152 (E_RNA) where: Base-Base interactions energy: -439.087 where: short stacking energy: -180.692 Base-Backbone interact. energy: -0.501 local terms energy: -198.651325 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -50.245 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: 437 Temperature: 1.300000 Total energy: -747.375301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.375301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.975301 (E_RNA) where: Base-Base interactions energy: -428.198 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.742 local terms energy: -187.035924 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -39.012 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: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -739.409576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.409576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.009576 (E_RNA) where: Base-Base interactions energy: -404.170 where: short stacking energy: -157.965 Base-Backbone interact. energy: -1.569 local terms energy: -202.271423 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -37.217 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: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1007.671637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.671637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.671637 (E_RNA) where: Base-Base interactions energy: -584.992 where: short stacking energy: -271.938 Base-Backbone interact. energy: -0.617 local terms energy: -287.062652 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -60.537 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -79.090 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: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1021.853415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.853415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.253415 (E_RNA) where: Base-Base interactions energy: -630.355 where: short stacking energy: -258.571 Base-Backbone interact. energy: -2.437 local terms energy: -259.461870 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -59.564 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -67.010 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: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -949.655639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.655639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.855639 (E_RNA) where: Base-Base interactions energy: -545.504 where: short stacking energy: -251.850 Base-Backbone interact. energy: -1.765 local terms energy: -265.587498 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -56.610 flat angles P-C4'-P energy: -45.307 tors. eta vs tors. theta energy: -69.010 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: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -892.659359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.659359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.859359 (E_RNA) where: Base-Base interactions energy: -503.516 where: short stacking energy: -227.648 Base-Backbone interact. energy: -0.531 local terms energy: -251.812172 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -68.162 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: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -869.987847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.987847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.187847 (E_RNA) where: Base-Base interactions energy: -505.479 where: short stacking energy: -232.663 Base-Backbone interact. energy: -0.011 local terms energy: -227.697808 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -64.272 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: 438 Temperature: 1.150000 Total energy: -821.676106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.676106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.276106 (E_RNA) where: Base-Base interactions energy: -464.856 where: short stacking energy: -199.280 Base-Backbone interact. energy: -0.919 local terms energy: -224.501355 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -47.463 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: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -836.812570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.812570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.812570 (E_RNA) where: Base-Base interactions energy: -495.220 where: short stacking energy: -200.857 Base-Backbone interact. energy: -0.396 local terms energy: -206.196479 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -36.494 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: 438 Temperature: 1.250000 Total energy: -777.690493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.690493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.690493 (E_RNA) where: Base-Base interactions energy: -428.305 where: short stacking energy: -162.806 Base-Backbone interact. energy: -1.530 local terms energy: -221.855821 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -41.912 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: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -756.766748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.766748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.966748 (E_RNA) where: Base-Base interactions energy: -442.665 where: short stacking energy: -188.060 Base-Backbone interact. energy: 3.111 local terms energy: -180.413500 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -39.848 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: 438 Temperature: 1.350000 Total energy: -730.177379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.177379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.177379 (E_RNA) where: Base-Base interactions energy: -409.553 where: short stacking energy: -172.357 Base-Backbone interact. energy: 1.897 local terms energy: -187.521160 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -25.082 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: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1019.091305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.091305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.091305 (E_RNA) where: Base-Base interactions energy: -597.001 where: short stacking energy: -281.641 Base-Backbone interact. energy: -0.966 local terms energy: -286.124388 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -77.378 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: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1011.791365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.791365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.991365 (E_RNA) where: Base-Base interactions energy: -599.837 where: short stacking energy: -256.273 Base-Backbone interact. energy: -2.702 local terms energy: -272.452241 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -44.665 tors. eta vs tors. theta energy: -72.846 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: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -964.202225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.202225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.202225 (E_RNA) where: Base-Base interactions energy: -561.688 where: short stacking energy: -250.512 Base-Backbone interact. energy: 1.313 local terms energy: -268.827278 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -43.583 tors. eta vs tors. theta energy: -71.093 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: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -878.988349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.988349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.188349 (E_RNA) where: Base-Base interactions energy: -510.240 where: short stacking energy: -234.349 Base-Backbone interact. energy: 0.424 local terms energy: -232.373011 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -66.742 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: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -884.016324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.016324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.416324 (E_RNA) where: Base-Base interactions energy: -512.911 where: short stacking energy: -229.105 Base-Backbone interact. energy: -0.379 local terms energy: -241.126789 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -60.978 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: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -828.599024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.599024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.599024 (E_RNA) where: Base-Base interactions energy: -464.090 where: short stacking energy: -207.353 Base-Backbone interact. energy: -1.015 local terms energy: -228.493565 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -45.776 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: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -834.122134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.122134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.722134 (E_RNA) where: Base-Base interactions energy: -489.667 where: short stacking energy: -203.016 Base-Backbone interact. energy: -1.484 local terms energy: -211.570775 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -39.953 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: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -795.582917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.582917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.382917 (E_RNA) where: Base-Base interactions energy: -459.051 where: short stacking energy: -189.260 Base-Backbone interact. energy: 0.906 local terms energy: -204.238393 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -40.195 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: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -772.359095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.359095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.159095 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -182.436 Base-Backbone interact. energy: -0.947 local terms energy: -204.050982 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -51.085 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: 439 Temperature: 1.350000 Total energy: -734.766914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.766914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.366914 (E_RNA) where: Base-Base interactions energy: -418.382 where: short stacking energy: -174.557 Base-Backbone interact. energy: 0.398 local terms energy: -185.383406 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -40.780 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: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1027.231023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.231023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.231023 (E_RNA) where: Base-Base interactions energy: -619.272 where: short stacking energy: -272.821 Base-Backbone interact. energy: -2.287 local terms energy: -270.672887 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -67.013 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: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -972.444605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.444605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.044605 (E_RNA) where: Base-Base interactions energy: -562.004 where: short stacking energy: -261.416 Base-Backbone interact. energy: -0.876 local terms energy: -278.164173 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -59.543 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -75.490 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: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -977.562920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.562920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.562920 (E_RNA) where: Base-Base interactions energy: -574.709 where: short stacking energy: -268.970 Base-Backbone interact. energy: -0.770 local terms energy: -267.083114 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -58.767 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -82.085 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: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -884.054609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.054609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.654609 (E_RNA) where: Base-Base interactions energy: -505.779 where: short stacking energy: -229.440 Base-Backbone interact. energy: -0.102 local terms energy: -246.773925 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -65.220 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: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -878.523129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.523129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.723129 (E_RNA) where: Base-Base interactions energy: -495.572 where: short stacking energy: -215.297 Base-Backbone interact. energy: 0.934 local terms energy: -247.085967 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -61.538 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: 440 Temperature: 1.150000 Total energy: -839.268466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.268466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.468466 (E_RNA) where: Base-Base interactions energy: -475.593 where: short stacking energy: -203.804 Base-Backbone interact. energy: 0.802 local terms energy: -227.677800 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -58.695 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: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -797.478082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.478082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.478082 (E_RNA) where: Base-Base interactions energy: -450.901 where: short stacking energy: -185.254 Base-Backbone interact. energy: -0.636 local terms energy: -210.941723 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -47.001 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: 440 Temperature: 1.250000 Total energy: -780.589551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.589551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.389551 (E_RNA) where: Base-Base interactions energy: -430.068 where: short stacking energy: -184.036 Base-Backbone interact. energy: 0.253 local terms energy: -217.574143 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -42.671 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: 440 Temperature: 1.300000 Total energy: -754.414100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.414100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.614100 (E_RNA) where: Base-Base interactions energy: -424.161 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.214 local terms energy: -193.239211 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -34.970 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: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -747.208921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.208921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.208921 (E_RNA) where: Base-Base interactions energy: -417.117 where: short stacking energy: -183.589 Base-Backbone interact. energy: -1.189 local terms energy: -193.902498 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -42.664 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: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1006.260851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.260851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.260851 (E_RNA) where: Base-Base interactions energy: -598.979 where: short stacking energy: -233.571 Base-Backbone interact. energy: -2.089 local terms energy: -270.193111 where: bonds (distance) C4'-P energy: -56.514 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -58.728 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: 441 Temperature: 0.950000 Total energy: -1006.074426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.074426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.074426 (E_RNA) where: Base-Base interactions energy: -591.491 where: short stacking energy: -279.882 Base-Backbone interact. energy: -0.064 local terms energy: -279.519269 where: bonds (distance) C4'-P energy: -59.485 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -61.181 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -81.667 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: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -950.922573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.922573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.922573 (E_RNA) where: Base-Base interactions energy: -542.984 where: short stacking energy: -244.432 Base-Backbone interact. energy: -0.138 local terms energy: -272.801211 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -60.371 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -72.558 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: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -907.787572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.787572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.587572 (E_RNA) where: Base-Base interactions energy: -507.024 where: short stacking energy: -227.026 Base-Backbone interact. energy: -0.276 local terms energy: -267.288107 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -61.651 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -64.621 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: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -875.035863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.035863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.235863 (E_RNA) where: Base-Base interactions energy: -490.034 where: short stacking energy: -221.539 Base-Backbone interact. energy: -0.380 local terms energy: -247.821605 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -58.226 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -53.482 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: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -808.200989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.200989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.400989 (E_RNA) where: Base-Base interactions energy: -452.413 where: short stacking energy: -202.608 Base-Backbone interact. energy: 0.795 local terms energy: -219.782763 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -44.747 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: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -823.184013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.184013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.984013 (E_RNA) where: Base-Base interactions energy: -470.858 where: short stacking energy: -213.323 Base-Backbone interact. energy: 2.066 local terms energy: -221.192224 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -37.769 tors. eta vs tors. theta energy: -48.982 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: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -769.564643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.564643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.164643 (E_RNA) where: Base-Base interactions energy: -444.041 where: short stacking energy: -182.516 Base-Backbone interact. energy: -0.227 local terms energy: -193.896260 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -31.719 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: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -759.195308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.195308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.795308 (E_RNA) where: Base-Base interactions energy: -441.277 where: short stacking energy: -186.248 Base-Backbone interact. energy: -0.560 local terms energy: -185.958682 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -39.029 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: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -729.892611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.892611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.492611 (E_RNA) where: Base-Base interactions energy: -400.775 where: short stacking energy: -168.112 Base-Backbone interact. energy: 0.546 local terms energy: -198.262999 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -42.381 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: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1044.862066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.862066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.662066 (E_RNA) where: Base-Base interactions energy: -629.909 where: short stacking energy: -264.639 Base-Backbone interact. energy: -1.099 local terms energy: -280.653750 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -61.451 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -70.487 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: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1010.681936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.681936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.881936 (E_RNA) where: Base-Base interactions energy: -583.854 where: short stacking energy: -285.442 Base-Backbone interact. energy: -0.902 local terms energy: -289.126036 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -60.758 flat angles P-C4'-P energy: -46.832 tors. eta vs tors. theta energy: -82.844 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: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -964.239386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.239386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.439386 (E_RNA) where: Base-Base interactions energy: -580.758 where: short stacking energy: -264.035 Base-Backbone interact. energy: -0.250 local terms energy: -246.431869 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -69.011 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: 442 Temperature: 1.050000 Total energy: -933.380792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.380792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.580792 (E_RNA) where: Base-Base interactions energy: -539.451 where: short stacking energy: -246.262 Base-Backbone interact. energy: -0.952 local terms energy: -256.177630 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -68.705 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: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -877.882972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.882972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.682972 (E_RNA) where: Base-Base interactions energy: -491.439 where: short stacking energy: -217.155 Base-Backbone interact. energy: -1.178 local terms energy: -252.065526 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -58.282 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -59.352 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: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -825.955238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.955238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.555238 (E_RNA) where: Base-Base interactions energy: -457.742 where: short stacking energy: -197.209 Base-Backbone interact. energy: -0.919 local terms energy: -235.895000 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -50.540 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: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -797.495134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.495134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.495134 (E_RNA) where: Base-Base interactions energy: -441.370 where: short stacking energy: -198.838 Base-Backbone interact. energy: -1.409 local terms energy: -219.717032 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -49.229 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: 442 Temperature: 1.250000 Total energy: -796.558126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.558126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.758126 (E_RNA) where: Base-Base interactions energy: -450.600 where: short stacking energy: -175.366 Base-Backbone interact. energy: -0.754 local terms energy: -208.404156 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -40.746 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: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -757.167227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.167227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.367227 (E_RNA) where: Base-Base interactions energy: -418.635 where: short stacking energy: -177.139 Base-Backbone interact. energy: -0.931 local terms energy: -209.801293 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -44.396 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: 442 Temperature: 1.350000 Total energy: -722.356355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.356355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.356355 (E_RNA) where: Base-Base interactions energy: -396.382 where: short stacking energy: -154.808 Base-Backbone interact. energy: 3.330 local terms energy: -194.304171 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -35.308 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: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1020.350497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.350497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.350497 (E_RNA) where: Base-Base interactions energy: -617.888 where: short stacking energy: -237.350 Base-Backbone interact. energy: -2.091 local terms energy: -265.371311 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -61.669 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -62.638 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: 443 Temperature: 0.950000 Total energy: -1006.442146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.442146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.242146 (E_RNA) where: Base-Base interactions energy: -609.168 where: short stacking energy: -280.617 Base-Backbone interact. energy: -0.997 local terms energy: -263.077529 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -78.888 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: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -978.952333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.952333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.152333 (E_RNA) where: Base-Base interactions energy: -559.433 where: short stacking energy: -253.560 Base-Backbone interact. energy: -0.664 local terms energy: -282.054995 where: bonds (distance) C4'-P energy: -52.575 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -61.072 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -74.851 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: 443 Temperature: 1.050000 Total energy: -919.766455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.766455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.766455 (E_RNA) where: Base-Base interactions energy: -537.570 where: short stacking energy: -238.660 Base-Backbone interact. energy: -0.561 local terms energy: -246.635433 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -64.504 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -62.782 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: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -879.464385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.464385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.464385 (E_RNA) where: Base-Base interactions energy: -504.542 where: short stacking energy: -231.431 Base-Backbone interact. energy: -0.384 local terms energy: -239.538711 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -54.795 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: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -846.488373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.488373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.488373 (E_RNA) where: Base-Base interactions energy: -490.075 where: short stacking energy: -223.017 Base-Backbone interact. energy: -1.352 local terms energy: -220.061471 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -53.345 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: 443 Temperature: 1.200000 Total energy: -795.608663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.608663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.408663 (E_RNA) where: Base-Base interactions energy: -437.645 where: short stacking energy: -187.535 Base-Backbone interact. energy: -1.384 local terms energy: -223.379824 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -49.596 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: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -810.916916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.916916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.116916 (E_RNA) where: Base-Base interactions energy: -445.669 where: short stacking energy: -175.356 Base-Backbone interact. energy: -0.833 local terms energy: -227.614093 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -49.701 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: 443 Temperature: 1.300000 Total energy: -790.366585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.366585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.566585 (E_RNA) where: Base-Base interactions energy: -441.993 where: short stacking energy: -193.933 Base-Backbone interact. energy: -1.222 local terms energy: -210.352219 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -45.979 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: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -715.688721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.688721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.888721 (E_RNA) where: Base-Base interactions energy: -396.825 where: short stacking energy: -163.840 Base-Backbone interact. energy: -0.676 local terms energy: -190.388561 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -31.757 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: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1010.929433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.929433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.929433 (E_RNA) where: Base-Base interactions energy: -605.192 where: short stacking energy: -252.740 Base-Backbone interact. energy: -0.933 local terms energy: -269.804942 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -58.944 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -64.788 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: 444 Temperature: 0.950000 Total energy: -1003.696355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.696355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.896355 (E_RNA) where: Base-Base interactions energy: -571.958 where: short stacking energy: -275.432 Base-Backbone interact. energy: -1.266 local terms energy: -293.672513 where: bonds (distance) C4'-P energy: -57.555 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -85.338 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: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -978.188762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.188762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.588762 (E_RNA) where: Base-Base interactions energy: -567.005 where: short stacking energy: -256.870 Base-Backbone interact. energy: -1.513 local terms energy: -280.069886 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -52.252 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -47.578 tors. eta vs tors. theta energy: -72.373 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: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -917.322161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.322161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.122161 (E_RNA) where: Base-Base interactions energy: -536.522 where: short stacking energy: -227.357 Base-Backbone interact. energy: -1.080 local terms energy: -246.519786 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -63.156 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: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -866.904444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.904444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.904444 (E_RNA) where: Base-Base interactions energy: -494.053 where: short stacking energy: -210.477 Base-Backbone interact. energy: 0.066 local terms energy: -237.917368 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -55.574 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: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -822.927826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.927826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.327826 (E_RNA) where: Base-Base interactions energy: -469.538 where: short stacking energy: -207.184 Base-Backbone interact. energy: 0.782 local terms energy: -224.572086 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -52.998 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: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -811.693819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.693819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.693819 (E_RNA) where: Base-Base interactions energy: -477.677 where: short stacking energy: -206.535 Base-Backbone interact. energy: -0.092 local terms energy: -198.924254 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -41.378 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: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -770.367177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.367177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.767177 (E_RNA) where: Base-Base interactions energy: -439.790 where: short stacking energy: -196.403 Base-Backbone interact. energy: -0.220 local terms energy: -200.756952 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -47.907 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: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -734.240686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.240686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.240686 (E_RNA) where: Base-Base interactions energy: -405.241 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.167 local terms energy: -193.833309 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -31.647 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: 444 Temperature: 1.350000 Total energy: -771.466834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.466834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.266834 (E_RNA) where: Base-Base interactions energy: -441.324 where: short stacking energy: -183.368 Base-Backbone interact. energy: -1.511 local terms energy: -195.431739 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -41.520 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: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1026.865443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.865443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.865443 (E_RNA) where: Base-Base interactions energy: -608.514 where: short stacking energy: -256.362 Base-Backbone interact. energy: -2.938 local terms energy: -280.414330 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -46.981 tors. eta vs tors. theta energy: -68.628 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: 445 Temperature: 0.950000 Total energy: -1005.307763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.307763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.507763 (E_RNA) where: Base-Base interactions energy: -593.945 where: short stacking energy: -273.642 Base-Backbone interact. energy: 0.635 local terms energy: -275.197888 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -77.364 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: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -967.569563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.569563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.569563 (E_RNA) where: Base-Base interactions energy: -562.974 where: short stacking energy: -260.791 Base-Backbone interact. energy: 0.146 local terms energy: -269.742286 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -74.873 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: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -907.495683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.495683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.295683 (E_RNA) where: Base-Base interactions energy: -524.056 where: short stacking energy: -241.242 Base-Backbone interact. energy: -1.789 local terms energy: -248.450904 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -60.073 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: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -870.365085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.365085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.565085 (E_RNA) where: Base-Base interactions energy: -496.031 where: short stacking energy: -218.529 Base-Backbone interact. energy: -1.058 local terms energy: -236.476045 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -56.948 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: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -857.971133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.971133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.571133 (E_RNA) where: Base-Base interactions energy: -498.089 where: short stacking energy: -225.400 Base-Backbone interact. energy: 0.292 local terms energy: -228.774090 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -53.839 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: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -801.379174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.379174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.979174 (E_RNA) where: Base-Base interactions energy: -447.509 where: short stacking energy: -179.992 Base-Backbone interact. energy: -1.163 local terms energy: -230.306426 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -749.155103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.155103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.355103 (E_RNA) where: Base-Base interactions energy: -428.534 where: short stacking energy: -177.913 Base-Backbone interact. energy: 0.204 local terms energy: -184.025571 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -35.382 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: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -762.372822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.372822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.372822 (E_RNA) where: Base-Base interactions energy: -416.461 where: short stacking energy: -188.516 Base-Backbone interact. energy: -1.228 local terms energy: -209.683822 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -37.261 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: 445 Temperature: 1.350000 Total energy: -728.508462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.508462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.508462 (E_RNA) where: Base-Base interactions energy: -415.351 where: short stacking energy: -175.535 Base-Backbone interact. energy: 0.157 local terms energy: -178.315186 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -35.144 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: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1020.729659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.729659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.929659 (E_RNA) where: Base-Base interactions energy: -603.367 where: short stacking energy: -255.226 Base-Backbone interact. energy: -0.348 local terms energy: -280.214388 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -63.458 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -66.462 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: 446 Temperature: 0.950000 Total energy: -1002.874971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.874971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.874971 (E_RNA) where: Base-Base interactions energy: -593.081 where: short stacking energy: -274.672 Base-Backbone interact. energy: 1.298 local terms energy: -276.091733 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -54.723 flat angles C4'-P-C4' energy: -58.079 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -76.880 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: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -955.680184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.680184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.880184 (E_RNA) where: Base-Base interactions energy: -550.997 where: short stacking energy: -238.579 Base-Backbone interact. energy: -0.143 local terms energy: -267.739856 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -59.210 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -62.701 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: 446 Temperature: 1.050000 Total energy: -903.933133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.933133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.133133 (E_RNA) where: Base-Base interactions energy: -517.900 where: short stacking energy: -217.021 Base-Backbone interact. energy: -0.879 local terms energy: -248.354025 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -57.797 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: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -864.000917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.000917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.000917 (E_RNA) where: Base-Base interactions energy: -486.725 where: short stacking energy: -210.854 Base-Backbone interact. energy: -0.964 local terms energy: -241.311767 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -58.481 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -50.932 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: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -850.835878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.835878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.635878 (E_RNA) where: Base-Base interactions energy: -488.253 where: short stacking energy: -214.660 Base-Backbone interact. energy: -0.801 local terms energy: -228.582265 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -48.553 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: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -829.951967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.951967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.751967 (E_RNA) where: Base-Base interactions energy: -488.885 where: short stacking energy: -202.897 Base-Backbone interact. energy: 1.613 local terms energy: -209.479690 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -49.029 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: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -770.455336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.455336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.255336 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -191.023 Base-Backbone interact. energy: -1.097 local terms energy: -209.890060 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -41.708 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: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -742.172927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.172927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.172927 (E_RNA) where: Base-Base interactions energy: -421.530 where: short stacking energy: -176.782 Base-Backbone interact. energy: -0.351 local terms energy: -185.291183 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -36.114 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: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -745.038485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.038485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.238485 (E_RNA) where: Base-Base interactions energy: -417.521 where: short stacking energy: -175.715 Base-Backbone interact. energy: 5.562 local terms energy: -196.278952 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -41.662 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: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1003.110753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.110753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.110753 (E_RNA) where: Base-Base interactions energy: -590.211 where: short stacking energy: -237.451 Base-Backbone interact. energy: -2.425 local terms energy: -275.474939 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -56.795 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -65.557 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -973.904887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.904887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.904887 (E_RNA) where: Base-Base interactions energy: -550.607 where: short stacking energy: -257.098 Base-Backbone interact. energy: 1.007 local terms energy: -289.304376 where: bonds (distance) C4'-P energy: -61.771 bonds (distance) P-C4' energy: -61.480 flat angles C4'-P-C4' energy: -56.050 flat angles P-C4'-P energy: -45.344 tors. eta vs tors. theta energy: -64.660 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: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -990.170807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.170807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.370807 (E_RNA) where: Base-Base interactions energy: -576.173 where: short stacking energy: -261.370 Base-Backbone interact. energy: -0.848 local terms energy: -276.350401 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -55.193 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -75.156 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: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -891.432949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.432949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.432949 (E_RNA) where: Base-Base interactions energy: -518.156 where: short stacking energy: -222.461 Base-Backbone interact. energy: -0.759 local terms energy: -237.517656 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -56.215 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: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -879.597155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.597155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.397155 (E_RNA) where: Base-Base interactions energy: -504.978 where: short stacking energy: -216.946 Base-Backbone interact. energy: -0.407 local terms energy: -241.012406 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -65.299 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: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -841.706349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.706349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.506349 (E_RNA) where: Base-Base interactions energy: -498.509 where: short stacking energy: -202.022 Base-Backbone interact. energy: -0.734 local terms energy: -209.263027 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -45.019 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: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -837.393865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.393865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.193865 (E_RNA) where: Base-Base interactions energy: -465.103 where: short stacking energy: -201.604 Base-Backbone interact. energy: -0.192 local terms energy: -238.899217 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -57.656 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: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -792.687554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.687554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.487554 (E_RNA) where: Base-Base interactions energy: -444.306 where: short stacking energy: -187.516 Base-Backbone interact. energy: -0.921 local terms energy: -214.260740 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -43.758 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: 447 Temperature: 1.300000 Total energy: -736.063754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.063754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.463754 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -177.483 Base-Backbone interact. energy: -0.412 local terms energy: -196.063217 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -38.662 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: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -757.718940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.718940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.518940 (E_RNA) where: Base-Base interactions energy: -421.360 where: short stacking energy: -182.056 Base-Backbone interact. energy: -0.844 local terms energy: -202.314628 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -44.694 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: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1016.412527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.412527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.412527 (E_RNA) where: Base-Base interactions energy: -584.711 where: short stacking energy: -273.813 Base-Backbone interact. energy: 0.275 local terms energy: -296.976814 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -51.313 tors. eta vs tors. theta energy: -75.932 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: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -990.967488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.967488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.167488 (E_RNA) where: Base-Base interactions energy: -591.465 where: short stacking energy: -250.492 Base-Backbone interact. energy: -2.000 local terms energy: -260.702311 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -65.580 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: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -984.033764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.033764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.033764 (E_RNA) where: Base-Base interactions energy: -577.982 where: short stacking energy: -268.823 Base-Backbone interact. energy: -0.131 local terms energy: -270.921349 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -79.095 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: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -891.934404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.934404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.734404 (E_RNA) where: Base-Base interactions energy: -501.656 where: short stacking energy: -227.685 Base-Backbone interact. energy: 1.008 local terms energy: -258.086400 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -44.443 tors. eta vs tors. theta energy: -60.022 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: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -890.922345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.922345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.922345 (E_RNA) where: Base-Base interactions energy: -532.386 where: short stacking energy: -228.647 Base-Backbone interact. energy: -1.377 local terms energy: -222.159711 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -51.983 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: 448 Temperature: 1.150000 Total energy: -859.791727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.791727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.791727 (E_RNA) where: Base-Base interactions energy: -484.319 where: short stacking energy: -212.706 Base-Backbone interact. energy: 0.018 local terms energy: -240.490510 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -59.641 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -60.070 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: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -821.749961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.749961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.749961 (E_RNA) where: Base-Base interactions energy: -451.616 where: short stacking energy: -185.198 Base-Backbone interact. energy: -1.416 local terms energy: -233.717599 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -54.541 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -50.960 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: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -775.854754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.854754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.054754 (E_RNA) where: Base-Base interactions energy: -443.334 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.730 local terms energy: -203.991474 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -37.602 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: 448 Temperature: 1.300000 Total energy: -763.582660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.582660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.782660 (E_RNA) where: Base-Base interactions energy: -438.203 where: short stacking energy: -188.326 Base-Backbone interact. energy: -1.243 local terms energy: -187.336824 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -49.652 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: 448 Temperature: 1.350000 Total energy: -765.128322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.128322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.528322 (E_RNA) where: Base-Base interactions energy: -418.145 where: short stacking energy: -180.749 Base-Backbone interact. energy: -0.012 local terms energy: -217.370876 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -44.122 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: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1011.483284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.483284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.683284 (E_RNA) where: Base-Base interactions energy: -581.722 where: short stacking energy: -265.758 Base-Backbone interact. energy: -0.655 local terms energy: -292.305328 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -59.141 flat angles C4'-P-C4' energy: -67.239 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -74.721 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: 449 Temperature: 0.950000 Total energy: -1017.900360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.900360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.100360 (E_RNA) where: Base-Base interactions energy: -597.314 where: short stacking energy: -282.592 Base-Backbone interact. energy: -1.073 local terms energy: -282.713632 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -63.266 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -78.210 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: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -973.476933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.476933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.676933 (E_RNA) where: Base-Base interactions energy: -570.916 where: short stacking energy: -228.169 Base-Backbone interact. energy: -2.512 local terms energy: -263.248712 where: bonds (distance) C4'-P energy: -56.368 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -61.552 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: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -904.925157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.925157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.725157 (E_RNA) where: Base-Base interactions energy: -522.636 where: short stacking energy: -214.880 Base-Backbone interact. energy: -1.207 local terms energy: -247.882925 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -56.427 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -54.705 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: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -881.336287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.336287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.136287 (E_RNA) where: Base-Base interactions energy: -491.575 where: short stacking energy: -208.941 Base-Backbone interact. energy: 0.283 local terms energy: -256.845002 where: bonds (distance) C4'-P energy: -57.298 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -67.460 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: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -837.228819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.228819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.028819 (E_RNA) where: Base-Base interactions energy: -468.392 where: short stacking energy: -205.075 Base-Backbone interact. energy: -0.994 local terms energy: -234.643612 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -57.508 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: 449 Temperature: 1.200000 Total energy: -851.150889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.150889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.150889 (E_RNA) where: Base-Base interactions energy: -485.604 where: short stacking energy: -215.363 Base-Backbone interact. energy: -0.746 local terms energy: -229.800392 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -60.935 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -59.407 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: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -775.504967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.504967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.304967 (E_RNA) where: Base-Base interactions energy: -428.781 where: short stacking energy: -181.733 Base-Backbone interact. energy: 0.172 local terms energy: -213.695747 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -46.473 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: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -752.873022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.873022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.873022 (E_RNA) where: Base-Base interactions energy: -443.852 where: short stacking energy: -183.328 Base-Backbone interact. energy: 0.163 local terms energy: -174.183568 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -46.870 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: 449 Temperature: 1.350000 Total energy: -756.674221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.674221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.674221 (E_RNA) where: Base-Base interactions energy: -434.987 where: short stacking energy: -186.374 Base-Backbone interact. energy: 0.556 local terms energy: -187.243400 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -45.574 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: 450 Temperature: 0.900000 Total energy: -1043.581356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.581356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.781356 (E_RNA) where: Base-Base interactions energy: -615.616 where: short stacking energy: -279.764 Base-Backbone interact. energy: -0.556 local terms energy: -290.608589 where: bonds (distance) C4'-P energy: -58.114 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -79.622 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: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -985.418742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.418742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.618742 (E_RNA) where: Base-Base interactions energy: -566.406 where: short stacking energy: -258.832 Base-Backbone interact. energy: -0.702 local terms energy: -281.510626 where: bonds (distance) C4'-P energy: -53.857 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -58.497 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -73.612 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: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -981.950993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.950993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.150993 (E_RNA) where: Base-Base interactions energy: -584.919 where: short stacking energy: -233.855 Base-Backbone interact. energy: -0.620 local terms energy: -259.611865 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -56.790 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -61.448 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: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -899.389947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.389947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.189947 (E_RNA) where: Base-Base interactions energy: -521.407 where: short stacking energy: -230.319 Base-Backbone interact. energy: -0.456 local terms energy: -244.326700 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -52.344 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: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -836.284232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.284232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.884232 (E_RNA) where: Base-Base interactions energy: -465.682 where: short stacking energy: -206.832 Base-Backbone interact. energy: -0.388 local terms energy: -238.814673 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -48.565 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: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -863.837777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.837777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.037777 (E_RNA) where: Base-Base interactions energy: -483.668 where: short stacking energy: -211.204 Base-Backbone interact. energy: -0.204 local terms energy: -243.166177 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -57.865 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -54.811 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: 450 Temperature: 1.200000 Total energy: -828.453422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.453422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.453422 (E_RNA) where: Base-Base interactions energy: -473.494 where: short stacking energy: -207.792 Base-Backbone interact. energy: 0.324 local terms energy: -220.283292 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -39.361 tors. eta vs tors. theta energy: -52.109 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: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -795.468137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.468137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.468137 (E_RNA) where: Base-Base interactions energy: -445.005 where: short stacking energy: -190.807 Base-Backbone interact. energy: -1.600 local terms energy: -213.863685 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.748 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: 450 Temperature: 1.300000 Total energy: -787.101501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.101501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.301501 (E_RNA) where: Base-Base interactions energy: -441.795 where: short stacking energy: -196.417 Base-Backbone interact. energy: 0.662 local terms energy: -209.168599 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -48.455 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: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -732.060962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.060962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.860962 (E_RNA) where: Base-Base interactions energy: -413.702 where: short stacking energy: -188.056 Base-Backbone interact. energy: 0.721 local terms energy: -185.879663 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -33.437 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: 451 Temperature: 0.900000 Total energy: -1028.755585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.755585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.955585 (E_RNA) where: Base-Base interactions energy: -601.974 where: short stacking energy: -283.554 Base-Backbone interact. energy: -0.509 local terms energy: -289.473347 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -62.385 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -86.376 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: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -995.025309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.025309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.025309 (E_RNA) where: Base-Base interactions energy: -577.425 where: short stacking energy: -270.789 Base-Backbone interact. energy: -0.555 local terms energy: -282.045391 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -60.640 flat angles P-C4'-P energy: -44.459 tors. eta vs tors. theta energy: -78.413 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: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -989.183012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.183012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.983012 (E_RNA) where: Base-Base interactions energy: -604.958 where: short stacking energy: -245.062 Base-Backbone interact. energy: -1.208 local terms energy: -249.816432 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -67.928 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: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -910.846923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.846923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.846923 (E_RNA) where: Base-Base interactions energy: -527.015 where: short stacking energy: -235.750 Base-Backbone interact. energy: 1.331 local terms energy: -250.162189 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -54.764 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: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -853.360964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.360964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.560964 (E_RNA) where: Base-Base interactions energy: -479.188 where: short stacking energy: -200.305 Base-Backbone interact. energy: -0.089 local terms energy: -246.284504 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -46.284 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: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -863.863393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.863393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.863393 (E_RNA) where: Base-Base interactions energy: -488.558 where: short stacking energy: -212.413 Base-Backbone interact. energy: 1.078 local terms energy: -241.383737 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -61.870 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: 451 Temperature: 1.200000 Total energy: -813.954862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.954862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.554862 (E_RNA) where: Base-Base interactions energy: -463.245 where: short stacking energy: -196.062 Base-Backbone interact. energy: -0.917 local terms energy: -218.392862 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -52.128 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: 451 Temperature: 1.250000 Total energy: -794.411555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.411555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.411555 (E_RNA) where: Base-Base interactions energy: -450.618 where: short stacking energy: -186.468 Base-Backbone interact. energy: 0.874 local terms energy: -209.668019 where: bonds (distance) C4'-P energy: -52.765 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -36.210 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: 451 Temperature: 1.300000 Total energy: -772.272329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.272329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.872329 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -182.344 Base-Backbone interact. energy: -0.614 local terms energy: -201.636252 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -36.960 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: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -731.218608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.218608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.018608 (E_RNA) where: Base-Base interactions energy: -396.043 where: short stacking energy: -161.799 Base-Backbone interact. energy: -1.421 local terms energy: -200.555105 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -35.402 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: 452 Temperature: 0.900000 Total energy: -1024.965776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.965776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.965776 (E_RNA) where: Base-Base interactions energy: -595.443 where: short stacking energy: -267.742 Base-Backbone interact. energy: -1.438 local terms energy: -293.084960 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -59.542 flat angles P-C4'-P energy: -46.252 tors. eta vs tors. theta energy: -79.214 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: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -976.640383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.640383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.840383 (E_RNA) where: Base-Base interactions energy: -575.959 where: short stacking energy: -267.226 Base-Backbone interact. energy: -0.702 local terms energy: -263.179488 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -55.751 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -73.664 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: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -982.785167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.785167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.785167 (E_RNA) where: Base-Base interactions energy: -587.299 where: short stacking energy: -244.911 Base-Backbone interact. energy: -1.890 local terms energy: -258.596290 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -67.797 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: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -885.963562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.963562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.963562 (E_RNA) where: Base-Base interactions energy: -509.670 where: short stacking energy: -218.765 Base-Backbone interact. energy: 0.147 local terms energy: -241.441185 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -49.794 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: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -872.865087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.865087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.065087 (E_RNA) where: Base-Base interactions energy: -506.385 where: short stacking energy: -235.164 Base-Backbone interact. energy: -0.312 local terms energy: -229.368343 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -63.923 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: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -836.358001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.358001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.358001 (E_RNA) where: Base-Base interactions energy: -491.096 where: short stacking energy: -210.227 Base-Backbone interact. energy: 0.837 local terms energy: -211.099023 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -53.100 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: 452 Temperature: 1.200000 Total energy: -844.456199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.456199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.656199 (E_RNA) where: Base-Base interactions energy: -482.083 where: short stacking energy: -209.611 Base-Backbone interact. energy: 3.475 local terms energy: -229.048447 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -52.757 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: 452 Temperature: 1.250000 Total energy: -807.539365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.539365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.339365 (E_RNA) where: Base-Base interactions energy: -448.615 where: short stacking energy: -201.665 Base-Backbone interact. energy: -0.158 local terms energy: -225.565761 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -56.160 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: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -740.933452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.933452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.933452 (E_RNA) where: Base-Base interactions energy: -422.014 where: short stacking energy: -172.779 Base-Backbone interact. energy: 2.676 local terms energy: -186.595530 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -34.180 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: 452 Temperature: 1.350000 Total energy: -746.709411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.709411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.509411 (E_RNA) where: Base-Base interactions energy: -413.701 where: short stacking energy: -173.493 Base-Backbone interact. energy: -0.533 local terms energy: -199.275753 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -31.365 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: 453 Temperature: 0.900000 Total energy: -1016.187926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.187926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.187926 (E_RNA) where: Base-Base interactions energy: -585.929 where: short stacking energy: -273.703 Base-Backbone interact. energy: -1.508 local terms energy: -293.751313 where: bonds (distance) C4'-P energy: -53.389 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -59.285 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -77.583 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: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1001.981474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.981474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.981474 (E_RNA) where: Base-Base interactions energy: -588.967 where: short stacking energy: -286.075 Base-Backbone interact. energy: -0.637 local terms energy: -277.377904 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -60.067 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -78.706 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: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -970.460610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.460610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.460610 (E_RNA) where: Base-Base interactions energy: -578.060 where: short stacking energy: -243.746 Base-Backbone interact. energy: -1.823 local terms energy: -255.577670 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -65.986 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: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -887.409952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.409952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.409952 (E_RNA) where: Base-Base interactions energy: -504.150 where: short stacking energy: -210.502 Base-Backbone interact. energy: -1.288 local terms energy: -246.972583 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -55.389 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -47.221 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: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -858.300475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.300475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.500475 (E_RNA) where: Base-Base interactions energy: -492.909 where: short stacking energy: -214.874 Base-Backbone interact. energy: 1.235 local terms energy: -229.826196 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -52.526 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: 453 Temperature: 1.150000 Total energy: -864.252466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.252466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.452466 (E_RNA) where: Base-Base interactions energy: -498.009 where: short stacking energy: -219.696 Base-Backbone interact. energy: -1.468 local terms energy: -227.974705 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -60.231 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: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -836.878496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.878496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.678496 (E_RNA) where: Base-Base interactions energy: -483.693 where: short stacking energy: -197.032 Base-Backbone interact. energy: 1.600 local terms energy: -221.584889 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -49.569 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: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -784.367185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.367185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.367185 (E_RNA) where: Base-Base interactions energy: -455.004 where: short stacking energy: -177.817 Base-Backbone interact. energy: -0.685 local terms energy: -193.677725 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -38.102 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: 453 Temperature: 1.300000 Total energy: -744.427163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.427163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.227163 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -170.499 Base-Backbone interact. energy: -0.935 local terms energy: -203.661387 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -39.571 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: 453 Temperature: 1.350000 Total energy: -779.106116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.106116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.306116 (E_RNA) where: Base-Base interactions energy: -449.206 where: short stacking energy: -193.037 Base-Backbone interact. energy: -0.606 local terms energy: -192.494190 where: bonds (distance) C4'-P energy: -51.788 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -38.904 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: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1004.073395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.073395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.273395 (E_RNA) where: Base-Base interactions energy: -579.733 where: short stacking energy: -284.615 Base-Backbone interact. energy: -0.187 local terms energy: -287.353254 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -58.270 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -76.537 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: 454 Temperature: 0.950000 Total energy: -1014.280372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.280372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.080372 (E_RNA) where: Base-Base interactions energy: -590.900 where: short stacking energy: -281.462 Base-Backbone interact. energy: -0.888 local terms energy: -289.292021 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -60.706 flat angles P-C4'-P energy: -47.619 tors. eta vs tors. theta energy: -77.760 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: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -969.477406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.477406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.477406 (E_RNA) where: Base-Base interactions energy: -576.536 where: short stacking energy: -250.122 Base-Backbone interact. energy: -1.356 local terms energy: -256.585442 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -64.418 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: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -898.834978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.834978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.634978 (E_RNA) where: Base-Base interactions energy: -525.246 where: short stacking energy: -225.275 Base-Backbone interact. energy: -1.491 local terms energy: -238.897372 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -55.079 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: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -878.691139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.691139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.891139 (E_RNA) where: Base-Base interactions energy: -499.064 where: short stacking energy: -218.435 Base-Backbone interact. energy: -0.395 local terms energy: -242.432314 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -54.398 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: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -848.652902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.652902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.652902 (E_RNA) where: Base-Base interactions energy: -501.346 where: short stacking energy: -236.160 Base-Backbone interact. energy: -0.130 local terms energy: -212.177633 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -54.505 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: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -841.928489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.928489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.728489 (E_RNA) where: Base-Base interactions energy: -471.732 where: short stacking energy: -207.872 Base-Backbone interact. energy: -0.636 local terms energy: -236.360764 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -51.894 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: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -795.480354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.480354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.680354 (E_RNA) where: Base-Base interactions energy: -451.283 where: short stacking energy: -188.399 Base-Backbone interact. energy: -0.166 local terms energy: -207.230821 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -49.635 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: 454 Temperature: 1.300000 Total energy: -745.437543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.437543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.437543 (E_RNA) where: Base-Base interactions energy: -411.635 where: short stacking energy: -175.634 Base-Backbone interact. energy: -0.855 local terms energy: -197.948034 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -34.991 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: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -791.436522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.436522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.436522 (E_RNA) where: Base-Base interactions energy: -447.291 where: short stacking energy: -180.791 Base-Backbone interact. energy: -0.968 local terms energy: -208.177490 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -43.612 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: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1002.282907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.282907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.082907 (E_RNA) where: Base-Base interactions energy: -590.950 where: short stacking energy: -276.299 Base-Backbone interact. energy: -0.585 local terms energy: -277.547382 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -61.230 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -75.877 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: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1001.602277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.602277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.602277 (E_RNA) where: Base-Base interactions energy: -605.814 where: short stacking energy: -259.713 Base-Backbone interact. energy: -2.084 local terms energy: -258.703673 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -70.029 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: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -982.334535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.334535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.534535 (E_RNA) where: Base-Base interactions energy: -573.222 where: short stacking energy: -268.450 Base-Backbone interact. energy: -0.704 local terms energy: -271.608176 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -77.280 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: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -906.619522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.619522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.619522 (E_RNA) where: Base-Base interactions energy: -522.960 where: short stacking energy: -236.041 Base-Backbone interact. energy: 1.645 local terms energy: -250.304224 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -62.250 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -62.749 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: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -859.825107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.825107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.025107 (E_RNA) where: Base-Base interactions energy: -480.688 where: short stacking energy: -219.880 Base-Backbone interact. energy: -1.527 local terms energy: -240.810184 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -54.372 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: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -842.413645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.413645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.213645 (E_RNA) where: Base-Base interactions energy: -476.932 where: short stacking energy: -202.621 Base-Backbone interact. energy: 0.914 local terms energy: -233.195779 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -46.507 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: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -821.479671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.479671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.879671 (E_RNA) where: Base-Base interactions energy: -482.951 where: short stacking energy: -213.210 Base-Backbone interact. energy: -0.715 local terms energy: -208.214143 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -53.690 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: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -806.573587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.573587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.973587 (E_RNA) where: Base-Base interactions energy: -449.613 where: short stacking energy: -189.838 Base-Backbone interact. energy: -0.218 local terms energy: -227.143273 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -42.606 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: 455 Temperature: 1.300000 Total energy: -743.382910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.382910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.982910 (E_RNA) where: Base-Base interactions energy: -415.885 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.525 local terms energy: -195.573549 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -38.714 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: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -759.828158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.828158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.628158 (E_RNA) where: Base-Base interactions energy: -423.625 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.892 local terms energy: -202.110262 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -35.507 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: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1023.683377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.683377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.483377 (E_RNA) where: Base-Base interactions energy: -609.751 where: short stacking energy: -290.762 Base-Backbone interact. energy: -0.666 local terms energy: -280.066701 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -46.326 tors. eta vs tors. theta energy: -79.358 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: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -989.855148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.855148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.655148 (E_RNA) where: Base-Base interactions energy: -604.052 where: short stacking energy: -256.161 Base-Backbone interact. energy: -1.538 local terms energy: -251.064420 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -40.754 tors. eta vs tors. theta energy: -64.392 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: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -968.914087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.914087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.114087 (E_RNA) where: Base-Base interactions energy: -568.947 where: short stacking energy: -255.926 Base-Backbone interact. energy: -1.274 local terms energy: -261.893487 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -63.356 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -66.507 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: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -909.794685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.794685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.794685 (E_RNA) where: Base-Base interactions energy: -534.022 where: short stacking energy: -214.097 Base-Backbone interact. energy: 2.792 local terms energy: -243.563721 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -55.690 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: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -880.444317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.444317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.244317 (E_RNA) where: Base-Base interactions energy: -491.087 where: short stacking energy: -217.126 Base-Backbone interact. energy: -1.333 local terms energy: -254.824440 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -47.407 tors. eta vs tors. theta energy: -53.732 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: 456 Temperature: 1.150000 Total energy: -842.449548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.449548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.449548 (E_RNA) where: Base-Base interactions energy: -469.389 where: short stacking energy: -223.742 Base-Backbone interact. energy: 0.333 local terms energy: -238.393087 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -59.454 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: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -841.029826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.029826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.829826 (E_RNA) where: Base-Base interactions energy: -466.427 where: short stacking energy: -208.013 Base-Backbone interact. energy: -0.467 local terms energy: -240.935603 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -55.958 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: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -785.198069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.198069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.998069 (E_RNA) where: Base-Base interactions energy: -440.570 where: short stacking energy: -196.849 Base-Backbone interact. energy: -0.836 local terms energy: -210.592210 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -54.213 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: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -740.087255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.087255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.287255 (E_RNA) where: Base-Base interactions energy: -394.580 where: short stacking energy: -166.988 Base-Backbone interact. energy: -0.518 local terms energy: -217.190006 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -57.333 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -28.161 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: 456 Temperature: 1.350000 Total energy: -744.706142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.706142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.106142 (E_RNA) where: Base-Base interactions energy: -431.471 where: short stacking energy: -182.953 Base-Backbone interact. energy: -0.678 local terms energy: -182.957661 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -28.895 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: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -991.236055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.236055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.436055 (E_RNA) where: Base-Base interactions energy: -581.357 where: short stacking energy: -266.642 Base-Backbone interact. energy: -0.093 local terms energy: -272.986799 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -61.752 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -77.633 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: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -996.992035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.992035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.992035 (E_RNA) where: Base-Base interactions energy: -587.515 where: short stacking energy: -250.451 Base-Backbone interact. energy: -0.476 local terms energy: -274.000863 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -62.974 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -68.346 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: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -971.826031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.826031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.026031 (E_RNA) where: Base-Base interactions energy: -567.803 where: short stacking energy: -251.040 Base-Backbone interact. energy: -1.553 local terms energy: -265.670483 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -59.666 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -69.465 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: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -924.404412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.404412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.804412 (E_RNA) where: Base-Base interactions energy: -550.262 where: short stacking energy: -223.618 Base-Backbone interact. energy: -0.533 local terms energy: -244.009326 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -60.361 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: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -857.427986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.427986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.627986 (E_RNA) where: Base-Base interactions energy: -483.189 where: short stacking energy: -212.897 Base-Backbone interact. energy: -1.290 local terms energy: -236.149497 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -53.117 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: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -834.500308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.500308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.300308 (E_RNA) where: Base-Base interactions energy: -470.844 where: short stacking energy: -211.651 Base-Backbone interact. energy: -0.551 local terms energy: -229.905376 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -53.155 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: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -837.612587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.612587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.412587 (E_RNA) where: Base-Base interactions energy: -482.217 where: short stacking energy: -228.007 Base-Backbone interact. energy: -0.198 local terms energy: -221.997114 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -52.972 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: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -744.668506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.668506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.068506 (E_RNA) where: Base-Base interactions energy: -418.595 where: short stacking energy: -175.424 Base-Backbone interact. energy: -0.650 local terms energy: -195.824198 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -38.949 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: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -774.225749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.225749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.825749 (E_RNA) where: Base-Base interactions energy: -434.205 where: short stacking energy: -179.126 Base-Backbone interact. energy: -1.113 local terms energy: -207.508306 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -41.040 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: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -731.287625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.287625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.487625 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -179.760 Base-Backbone interact. energy: 0.527 local terms energy: -172.364906 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -40.260 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: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -979.788751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.788751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.188751 (E_RNA) where: Base-Base interactions energy: -565.292 where: short stacking energy: -270.374 Base-Backbone interact. energy: 0.153 local terms energy: -285.049122 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -43.843 tors. eta vs tors. theta energy: -75.071 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: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -969.777700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.777700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.777700 (E_RNA) where: Base-Base interactions energy: -581.739 where: short stacking energy: -240.166 Base-Backbone interact. energy: -2.618 local terms energy: -250.420493 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -61.530 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: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -962.285808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.285808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.085808 (E_RNA) where: Base-Base interactions energy: -545.869 where: short stacking energy: -246.888 Base-Backbone interact. energy: 0.265 local terms energy: -283.482368 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -58.834 flat angles C4'-P-C4' energy: -63.276 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -67.750 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: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -935.200294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.200294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.400294 (E_RNA) where: Base-Base interactions energy: -560.188 where: short stacking energy: -234.720 Base-Backbone interact. energy: -0.388 local terms energy: -246.824291 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -60.111 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: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -845.588110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.588110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.388110 (E_RNA) where: Base-Base interactions energy: -466.784 where: short stacking energy: -202.827 Base-Backbone interact. energy: -2.924 local terms energy: -242.679791 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -51.942 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: 458 Temperature: 1.150000 Total energy: -841.865862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.865862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.665862 (E_RNA) where: Base-Base interactions energy: -468.037 where: short stacking energy: -210.643 Base-Backbone interact. energy: -0.429 local terms energy: -240.199502 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -55.151 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: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -833.792839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.792839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.992839 (E_RNA) where: Base-Base interactions energy: -475.220 where: short stacking energy: -216.521 Base-Backbone interact. energy: -0.385 local terms energy: -221.388210 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -54.965 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: 458 Temperature: 1.250000 Total energy: -764.753282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.753282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.553282 (E_RNA) where: Base-Base interactions energy: -432.114 where: short stacking energy: -194.854 Base-Backbone interact. energy: -0.353 local terms energy: -199.086415 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -46.370 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: 458 Temperature: 1.300000 Total energy: -767.120870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.120870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.720870 (E_RNA) where: Base-Base interactions energy: -436.673 where: short stacking energy: -192.017 Base-Backbone interact. energy: 0.245 local terms energy: -199.292725 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -39.672 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: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -763.896688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.896688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.496688 (E_RNA) where: Base-Base interactions energy: -430.134 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.856 local terms energy: -201.506584 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -40.614 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: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -977.008163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.008163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.208163 (E_RNA) where: Base-Base interactions energy: -568.204 where: short stacking energy: -265.035 Base-Backbone interact. energy: 1.094 local terms energy: -273.097893 where: bonds (distance) C4'-P energy: -55.590 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -71.224 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: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -983.811169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.811169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.811169 (E_RNA) where: Base-Base interactions energy: -601.873 where: short stacking energy: -242.217 Base-Backbone interact. energy: -3.302 local terms energy: -243.635914 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -60.545 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: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -971.231292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.231292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.431292 (E_RNA) where: Base-Base interactions energy: -563.600 where: short stacking energy: -248.184 Base-Backbone interact. energy: -0.305 local terms energy: -270.526108 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -59.285 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -72.550 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: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -958.155035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.155035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.155035 (E_RNA) where: Base-Base interactions energy: -565.850 where: short stacking energy: -233.703 Base-Backbone interact. energy: -1.494 local terms energy: -255.811292 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -57.167 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: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -885.737522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.737522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.937522 (E_RNA) where: Base-Base interactions energy: -512.644 where: short stacking energy: -218.677 Base-Backbone interact. energy: -1.976 local terms energy: -234.317406 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -56.786 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: 459 Temperature: 1.150000 Total energy: -814.155477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.155477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.955477 (E_RNA) where: Base-Base interactions energy: -450.534 where: short stacking energy: -200.437 Base-Backbone interact. energy: -0.516 local terms energy: -229.905724 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -54.695 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: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -835.347088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.347088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.547088 (E_RNA) where: Base-Base interactions energy: -474.802 where: short stacking energy: -204.465 Base-Backbone interact. energy: 0.021 local terms energy: -223.765798 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -59.406 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: 459 Temperature: 1.250000 Total energy: -793.118862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.118862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.318862 (E_RNA) where: Base-Base interactions energy: -454.025 where: short stacking energy: -198.579 Base-Backbone interact. energy: -2.125 local terms energy: -200.168885 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -45.292 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: 459 Temperature: 1.300000 Total energy: -768.012636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.012636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.812636 (E_RNA) where: Base-Base interactions energy: -447.896 where: short stacking energy: -172.268 Base-Backbone interact. energy: -1.566 local terms energy: -185.350614 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -34.523 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: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -753.146763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.146763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.346763 (E_RNA) where: Base-Base interactions energy: -419.472 where: short stacking energy: -169.552 Base-Backbone interact. energy: -1.682 local terms energy: -195.192637 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -40.551 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: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -981.972488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.972488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.972488 (E_RNA) where: Base-Base interactions energy: -599.680 where: short stacking energy: -246.445 Base-Backbone interact. energy: 0.619 local terms energy: -247.911372 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -57.897 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: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -987.769391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.769391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.969391 (E_RNA) where: Base-Base interactions energy: -577.865 where: short stacking energy: -265.591 Base-Backbone interact. energy: -0.719 local terms energy: -272.385594 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -81.283 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: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -972.155256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.155256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.155256 (E_RNA) where: Base-Base interactions energy: -556.415 where: short stacking energy: -254.859 Base-Backbone interact. energy: -0.703 local terms energy: -280.037114 where: bonds (distance) C4'-P energy: -56.089 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -45.087 tors. eta vs tors. theta energy: -70.937 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: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -953.226887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.226887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.826887 (E_RNA) where: Base-Base interactions energy: -572.303 where: short stacking energy: -231.982 Base-Backbone interact. energy: -1.353 local terms energy: -248.171036 where: bonds (distance) C4'-P energy: -59.471 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -51.251 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: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -859.469463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.469463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.469463 (E_RNA) where: Base-Base interactions energy: -484.766 where: short stacking energy: -220.993 Base-Backbone interact. energy: -1.866 local terms energy: -237.837336 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -53.051 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: 460 Temperature: 1.150000 Total energy: -790.979725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.979725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.979725 (E_RNA) where: Base-Base interactions energy: -447.905 where: short stacking energy: -185.297 Base-Backbone interact. energy: 0.352 local terms energy: -208.426830 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -41.561 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: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -822.983370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.983370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.783370 (E_RNA) where: Base-Base interactions energy: -470.450 where: short stacking energy: -218.798 Base-Backbone interact. energy: 0.294 local terms energy: -219.627069 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -52.574 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: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -762.165257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.165257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.765257 (E_RNA) where: Base-Base interactions energy: -434.400 where: short stacking energy: -188.103 Base-Backbone interact. energy: -0.901 local terms energy: -195.464891 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -37.427 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: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -753.906760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.906760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.106760 (E_RNA) where: Base-Base interactions energy: -434.603 where: short stacking energy: -187.978 Base-Backbone interact. energy: -2.030 local terms energy: -180.473788 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -51.800 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: 460 Temperature: 1.350000 Total energy: -748.090260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.090260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.090260 (E_RNA) where: Base-Base interactions energy: -407.409 where: short stacking energy: -174.732 Base-Backbone interact. energy: -0.767 local terms energy: -213.913521 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -57.370 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -47.872 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: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1016.317815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.317815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.517815 (E_RNA) where: Base-Base interactions energy: -618.004 where: short stacking energy: -250.919 Base-Backbone interact. energy: -1.180 local terms energy: -260.334287 where: bonds (distance) C4'-P energy: -53.423 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -65.060 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: 461 Temperature: 0.950000 Total energy: -993.202453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.202453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.402453 (E_RNA) where: Base-Base interactions energy: -580.489 where: short stacking energy: -277.506 Base-Backbone interact. energy: 1.133 local terms energy: -277.046112 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -77.796 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: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -966.304812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.304812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.504812 (E_RNA) where: Base-Base interactions energy: -544.090 where: short stacking energy: -240.124 Base-Backbone interact. energy: -1.245 local terms energy: -284.170451 where: bonds (distance) C4'-P energy: -57.622 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -59.368 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -75.558 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: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -935.575139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.575139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.575139 (E_RNA) where: Base-Base interactions energy: -544.712 where: short stacking energy: -224.317 Base-Backbone interact. energy: -1.483 local terms energy: -254.380300 where: bonds (distance) C4'-P energy: -53.469 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -55.555 flat angles P-C4'-P energy: -44.493 tors. eta vs tors. theta energy: -50.804 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: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -890.937714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.937714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.137714 (E_RNA) where: Base-Base interactions energy: -497.238 where: short stacking energy: -235.634 Base-Backbone interact. energy: -0.791 local terms energy: -256.108289 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -63.649 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: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -842.742127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.742127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.142127 (E_RNA) where: Base-Base interactions energy: -478.056 where: short stacking energy: -207.746 Base-Backbone interact. energy: -0.547 local terms energy: -234.539296 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -57.061 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -50.732 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: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -800.601872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.601872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.401872 (E_RNA) where: Base-Base interactions energy: -463.607 where: short stacking energy: -185.930 Base-Backbone interact. energy: -0.138 local terms energy: -203.657449 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -42.188 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: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -757.593353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.593353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.193354 (E_RNA) where: Base-Base interactions energy: -437.089 where: short stacking energy: -176.648 Base-Backbone interact. energy: -0.851 local terms energy: -188.254094 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -38.295 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: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -774.205085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.205085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.805085 (E_RNA) where: Base-Base interactions energy: -427.203 where: short stacking energy: -170.727 Base-Backbone interact. energy: -1.492 local terms energy: -214.110479 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -43.140 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: 461 Temperature: 1.350000 Total energy: -731.323474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.323474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.723474 (E_RNA) where: Base-Base interactions energy: -402.773 where: short stacking energy: -147.755 Base-Backbone interact. energy: -1.185 local terms energy: -197.764880 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -29.169 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: 462 Temperature: 0.900000 Total energy: -1005.779924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.779924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.579924 (E_RNA) where: Base-Base interactions energy: -579.802 where: short stacking energy: -282.077 Base-Backbone interact. energy: -0.041 local terms energy: -292.737111 where: bonds (distance) C4'-P energy: -60.979 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -81.359 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: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -990.802281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.802281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.802281 (E_RNA) where: Base-Base interactions energy: -577.894 where: short stacking energy: -242.492 Base-Backbone interact. energy: -1.069 local terms energy: -276.839366 where: bonds (distance) C4'-P energy: -58.351 bonds (distance) P-C4' energy: -58.559 flat angles C4'-P-C4' energy: -57.985 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -65.697 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: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -949.724339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.724339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.324339 (E_RNA) where: Base-Base interactions energy: -544.074 where: short stacking energy: -262.884 Base-Backbone interact. energy: 0.320 local terms energy: -274.570696 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -63.870 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -73.109 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: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -920.972258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.972258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.972258 (E_RNA) where: Base-Base interactions energy: -535.323 where: short stacking energy: -212.765 Base-Backbone interact. energy: 4.363 local terms energy: -255.012361 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -54.506 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: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -891.863435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.863435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.463435 (E_RNA) where: Base-Base interactions energy: -511.219 where: short stacking energy: -219.574 Base-Backbone interact. energy: -1.077 local terms energy: -248.167491 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -66.420 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: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -862.409041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.409041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.009041 (E_RNA) where: Base-Base interactions energy: -506.820 where: short stacking energy: -229.336 Base-Backbone interact. energy: 0.556 local terms energy: -224.745357 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -54.604 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: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -823.803140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.803140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.003140 (E_RNA) where: Base-Base interactions energy: -478.008 where: short stacking energy: -209.522 Base-Backbone interact. energy: -0.683 local terms energy: -208.311689 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -45.727 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: 462 Temperature: 1.250000 Total energy: -769.947149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.947149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.547149 (E_RNA) where: Base-Base interactions energy: -437.223 where: short stacking energy: -194.996 Base-Backbone interact. energy: 1.250 local terms energy: -202.574771 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -50.020 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: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -764.465933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.465933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.465933 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -176.301 Base-Backbone interact. energy: -0.609 local terms energy: -199.195966 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -44.029 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: 462 Temperature: 1.350000 Total energy: -749.060271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.060271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.860271 (E_RNA) where: Base-Base interactions energy: -412.112 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.525 local terms energy: -203.223841 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -56.062 flat angles C4'-P-C4' energy: -47.580 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -31.572 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: 463 Temperature: 0.900000 Total energy: -1004.112971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.112971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.312971 (E_RNA) where: Base-Base interactions energy: -580.926 where: short stacking energy: -265.548 Base-Backbone interact. energy: -0.485 local terms energy: -285.902543 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -62.880 flat angles P-C4'-P energy: -44.909 tors. eta vs tors. theta energy: -74.754 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: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -971.311164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.311164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.311164 (E_RNA) where: Base-Base interactions energy: -560.654 where: short stacking energy: -260.705 Base-Backbone interact. energy: -0.814 local terms energy: -274.842624 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -54.820 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -47.303 tors. eta vs tors. theta energy: -68.302 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: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -949.691480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.691480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.891481 (E_RNA) where: Base-Base interactions energy: -569.287 where: short stacking energy: -231.993 Base-Backbone interact. energy: -3.200 local terms energy: -240.405018 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -54.924 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: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -945.680848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.680848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.880848 (E_RNA) where: Base-Base interactions energy: -554.850 where: short stacking energy: -227.206 Base-Backbone interact. energy: -0.665 local terms energy: -262.365282 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -56.508 flat angles C4'-P-C4' energy: -58.387 flat angles P-C4'-P energy: -39.151 tors. eta vs tors. theta energy: -58.321 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: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -867.475293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.475293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.675293 (E_RNA) where: Base-Base interactions energy: -491.807 where: short stacking energy: -204.487 Base-Backbone interact. energy: -1.264 local terms energy: -237.604394 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -50.276 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: 463 Temperature: 1.150000 Total energy: -851.773315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.773315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.773315 (E_RNA) where: Base-Base interactions energy: -488.500 where: short stacking energy: -216.948 Base-Backbone interact. energy: -0.692 local terms energy: -227.581091 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -55.217 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: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -851.179182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.179182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.379182 (E_RNA) where: Base-Base interactions energy: -490.604 where: short stacking energy: -226.549 Base-Backbone interact. energy: -1.101 local terms energy: -231.673851 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -59.040 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: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -780.975229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.975229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.775229 (E_RNA) where: Base-Base interactions energy: -437.737 where: short stacking energy: -204.990 Base-Backbone interact. energy: 0.075 local terms energy: -210.112853 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -46.807 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: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -789.702130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.702130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.302130 (E_RNA) where: Base-Base interactions energy: -431.099 where: short stacking energy: -185.681 Base-Backbone interact. energy: 0.516 local terms energy: -227.719716 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -50.869 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: 463 Temperature: 1.350000 Total energy: -752.921356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.921356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.121356 (E_RNA) where: Base-Base interactions energy: -437.253 where: short stacking energy: -171.070 Base-Backbone interact. energy: 0.663 local terms energy: -179.531384 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -34.817 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: 464 Temperature: 0.900000 Total energy: -1004.183157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.183157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.183157 (E_RNA) where: Base-Base interactions energy: -593.845 where: short stacking energy: -281.590 Base-Backbone interact. energy: -0.487 local terms energy: -274.850711 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -56.513 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -82.934 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: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -992.665931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.665931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.665931 (E_RNA) where: Base-Base interactions energy: -581.122 where: short stacking energy: -264.567 Base-Backbone interact. energy: 0.033 local terms energy: -276.577042 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -61.818 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -76.531 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: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -958.648275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.648275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.248275 (E_RNA) where: Base-Base interactions energy: -580.185 where: short stacking energy: -229.385 Base-Backbone interact. energy: -1.512 local terms energy: -245.550743 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -59.426 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: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -938.374843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.374843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.374843 (E_RNA) where: Base-Base interactions energy: -559.529 where: short stacking energy: -243.220 Base-Backbone interact. energy: -1.677 local terms energy: -242.169200 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -60.795 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: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -864.606073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.606073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.606073 (E_RNA) where: Base-Base interactions energy: -483.813 where: short stacking energy: -215.728 Base-Backbone interact. energy: -0.625 local terms energy: -245.167701 where: bonds (distance) C4'-P energy: -52.200 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -53.134 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: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -841.693371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.693371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.493371 (E_RNA) where: Base-Base interactions energy: -476.590 where: short stacking energy: -205.096 Base-Backbone interact. energy: 3.481 local terms energy: -235.385076 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -54.900 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: 464 Temperature: 1.200000 Total energy: -791.992555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.992555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.792555 (E_RNA) where: Base-Base interactions energy: -429.837 where: short stacking energy: -185.452 Base-Backbone interact. energy: -0.489 local terms energy: -228.466604 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -63.209 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -47.751 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: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -799.632267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.632267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.032267 (E_RNA) where: Base-Base interactions energy: -441.905 where: short stacking energy: -173.259 Base-Backbone interact. energy: -1.124 local terms energy: -227.003585 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -41.992 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: 464 Temperature: 1.300000 Total energy: -768.600532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.600532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.600532 (E_RNA) where: Base-Base interactions energy: -427.906 where: short stacking energy: -177.002 Base-Backbone interact. energy: -1.742 local terms energy: -203.952300 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -46.965 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: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -739.931705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.931705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.331705 (E_RNA) where: Base-Base interactions energy: -418.821 where: short stacking energy: -170.002 Base-Backbone interact. energy: 0.273 local terms energy: -191.784349 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -40.200 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: 465 Temperature: 0.900000 Total energy: -997.424416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.424416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.424416 (E_RNA) where: Base-Base interactions energy: -576.618 where: short stacking energy: -271.015 Base-Backbone interact. energy: -0.497 local terms energy: -285.309635 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -56.866 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -79.590 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: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -998.687264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.687264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.687264 (E_RNA) where: Base-Base interactions energy: -583.717 where: short stacking energy: -270.778 Base-Backbone interact. energy: -0.457 local terms energy: -279.513644 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -63.767 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -76.836 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: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -985.299737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.299737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.499737 (E_RNA) where: Base-Base interactions energy: -597.417 where: short stacking energy: -265.502 Base-Backbone interact. energy: -0.192 local terms energy: -250.891517 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -67.803 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: 465 Temperature: 1.050000 Total energy: -906.218002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.218002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.818002 (E_RNA) where: Base-Base interactions energy: -519.429 where: short stacking energy: -220.173 Base-Backbone interact. energy: 0.149 local terms energy: -255.538543 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -57.650 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -56.390 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: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -890.140875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.140875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.140875 (E_RNA) where: Base-Base interactions energy: -507.773 where: short stacking energy: -230.690 Base-Backbone interact. energy: -0.344 local terms energy: -247.024530 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -68.086 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: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -830.626089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.626089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.626089 (E_RNA) where: Base-Base interactions energy: -476.362 where: short stacking energy: -208.279 Base-Backbone interact. energy: 0.495 local terms energy: -219.758837 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -49.581 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: 465 Temperature: 1.200000 Total energy: -781.882400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.882400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.682400 (E_RNA) where: Base-Base interactions energy: -434.849 where: short stacking energy: -194.173 Base-Backbone interact. energy: -1.101 local terms energy: -212.732946 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -44.818 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: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -817.153014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.153014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.953014 (E_RNA) where: Base-Base interactions energy: -465.056 where: short stacking energy: -201.022 Base-Backbone interact. energy: -1.392 local terms energy: -217.505039 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -45.246 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: 465 Temperature: 1.300000 Total energy: -748.099648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.099648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.099648 (E_RNA) where: Base-Base interactions energy: -414.021 where: short stacking energy: -170.868 Base-Backbone interact. energy: -1.004 local terms energy: -198.074416 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -37.760 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: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -782.754788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.754788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.754788 (E_RNA) where: Base-Base interactions energy: -444.589 where: short stacking energy: -185.229 Base-Backbone interact. energy: -0.817 local terms energy: -202.348575 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -41.937 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: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1012.321846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.321846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.521846 (E_RNA) where: Base-Base interactions energy: -592.950 where: short stacking energy: -271.322 Base-Backbone interact. energy: 0.154 local terms energy: -282.725725 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -56.634 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -79.449 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: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -987.761332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.761332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.761332 (E_RNA) where: Base-Base interactions energy: -559.001 where: short stacking energy: -250.701 Base-Backbone interact. energy: 0.065 local terms energy: -293.824850 where: bonds (distance) C4'-P energy: -57.539 bonds (distance) P-C4' energy: -60.979 flat angles C4'-P-C4' energy: -63.166 flat angles P-C4'-P energy: -45.354 tors. eta vs tors. theta energy: -66.787 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: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -976.241417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.241417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.041417 (E_RNA) where: Base-Base interactions energy: -596.612 where: short stacking energy: -257.605 Base-Backbone interact. energy: 1.260 local terms energy: -247.689807 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -64.901 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: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -924.716187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.716187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.916187 (E_RNA) where: Base-Base interactions energy: -539.952 where: short stacking energy: -223.304 Base-Backbone interact. energy: -1.946 local terms energy: -246.018437 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -58.108 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: 466 Temperature: 1.100000 Total energy: -877.728342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.728342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.528342 (E_RNA) where: Base-Base interactions energy: -509.250 where: short stacking energy: -225.940 Base-Backbone interact. energy: -0.437 local terms energy: -234.841172 where: bonds (distance) C4'-P energy: -55.983 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -49.774 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: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -848.263637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.263637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.463637 (E_RNA) where: Base-Base interactions energy: -476.327 where: short stacking energy: -211.197 Base-Backbone interact. energy: -0.895 local terms energy: -234.241848 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -54.960 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: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -854.231124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.231124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.031124 (E_RNA) where: Base-Base interactions energy: -492.752 where: short stacking energy: -217.983 Base-Backbone interact. energy: 0.076 local terms energy: -228.354638 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -53.849 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: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -767.157338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.157338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.757338 (E_RNA) where: Base-Base interactions energy: -428.540 where: short stacking energy: -189.807 Base-Backbone interact. energy: -1.420 local terms energy: -205.797317 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -38.403 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: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -761.565016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.565016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.365016 (E_RNA) where: Base-Base interactions energy: -430.768 where: short stacking energy: -185.866 Base-Backbone interact. energy: 1.154 local terms energy: -198.750441 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -50.118 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: 466 Temperature: 1.350000 Total energy: -753.059165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.059165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.059165 (E_RNA) where: Base-Base interactions energy: -419.121 where: short stacking energy: -171.073 Base-Backbone interact. energy: -1.613 local terms energy: -197.325424 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -35.812 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: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1022.304222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.304222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.504222 (E_RNA) where: Base-Base interactions energy: -592.989 where: short stacking energy: -281.923 Base-Backbone interact. energy: -0.106 local terms energy: -292.409174 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -54.985 flat angles C4'-P-C4' energy: -62.545 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -78.565 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: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -989.470567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.470567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.670567 (E_RNA) where: Base-Base interactions energy: -583.095 where: short stacking energy: -250.026 Base-Backbone interact. energy: -1.310 local terms energy: -268.265906 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -41.713 tors. eta vs tors. theta energy: -67.149 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: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -956.237973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.237973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.437973 (E_RNA) where: Base-Base interactions energy: -562.771 where: short stacking energy: -260.361 Base-Backbone interact. energy: 1.023 local terms energy: -257.690306 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -70.773 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: 467 Temperature: 1.050000 Total energy: -916.225276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.225276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.225276 (E_RNA) where: Base-Base interactions energy: -536.222 where: short stacking energy: -226.550 Base-Backbone interact. energy: -1.560 local terms energy: -243.443442 where: bonds (distance) C4'-P energy: -54.604 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -52.682 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: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -884.267209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.267209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.467209 (E_RNA) where: Base-Base interactions energy: -508.144 where: short stacking energy: -211.149 Base-Backbone interact. energy: -1.002 local terms energy: -238.321971 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -61.433 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: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -835.484552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.484552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.884552 (E_RNA) where: Base-Base interactions energy: -490.084 where: short stacking energy: -198.531 Base-Backbone interact. energy: -1.645 local terms energy: -214.155379 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -52.905 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: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -837.388590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.388590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.388590 (E_RNA) where: Base-Base interactions energy: -462.534 where: short stacking energy: -193.844 Base-Backbone interact. energy: -0.088 local terms energy: -239.767276 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -58.607 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: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -795.246074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.246074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.846074 (E_RNA) where: Base-Base interactions energy: -454.247 where: short stacking energy: -196.947 Base-Backbone interact. energy: -1.684 local terms energy: -207.915126 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -40.787 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: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -757.405029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.405029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.605029 (E_RNA) where: Base-Base interactions energy: -403.104 where: short stacking energy: -168.889 Base-Backbone interact. energy: 0.641 local terms energy: -218.141753 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -38.858 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: 467 Temperature: 1.350000 Total energy: -754.066633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.066633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.866633 (E_RNA) where: Base-Base interactions energy: -423.949 where: short stacking energy: -183.045 Base-Backbone interact. energy: -0.878 local terms energy: -196.039920 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -35.657 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: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1029.358068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.358068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.358068 (E_RNA) where: Base-Base interactions energy: -608.887 where: short stacking energy: -289.526 Base-Backbone interact. energy: 0.036 local terms energy: -285.507707 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -56.381 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -79.278 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: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -996.108813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.108813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.508813 (E_RNA) where: Base-Base interactions energy: -601.995 where: short stacking energy: -260.127 Base-Backbone interact. energy: -0.803 local terms energy: -263.710738 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -68.984 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: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -984.294533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.294533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.494533 (E_RNA) where: Base-Base interactions energy: -580.744 where: short stacking energy: -267.560 Base-Backbone interact. energy: -0.917 local terms energy: -265.833353 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -43.799 tors. eta vs tors. theta energy: -72.641 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: 468 Temperature: 1.050000 Total energy: -904.894403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.894403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.694403 (E_RNA) where: Base-Base interactions energy: -528.841 where: short stacking energy: -222.219 Base-Backbone interact. energy: -1.224 local terms energy: -241.629272 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -59.079 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -57.547 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: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -906.334158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.334158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.534158 (E_RNA) where: Base-Base interactions energy: -515.639 where: short stacking energy: -209.593 Base-Backbone interact. energy: -1.724 local terms energy: -252.170598 where: bonds (distance) C4'-P energy: -53.760 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -64.714 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: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -831.838272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.838272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.038272 (E_RNA) where: Base-Base interactions energy: -444.555 where: short stacking energy: -188.835 Base-Backbone interact. energy: -1.010 local terms energy: -249.473974 where: bonds (distance) C4'-P energy: -52.096 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -53.660 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: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -811.088092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.088092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.088092 (E_RNA) where: Base-Base interactions energy: -468.580 where: short stacking energy: -193.239 Base-Backbone interact. energy: -0.858 local terms energy: -206.650644 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -38.882 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: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -810.625168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.625168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.825168 (E_RNA) where: Base-Base interactions energy: -465.428 where: short stacking energy: -206.070 Base-Backbone interact. energy: -0.615 local terms energy: -207.781818 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -41.545 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: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -765.434999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.434999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.634999 (E_RNA) where: Base-Base interactions energy: -440.427 where: short stacking energy: -191.482 Base-Backbone interact. energy: -0.179 local terms energy: -188.028954 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -42.779 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: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -761.212424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.212424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.012424 (E_RNA) where: Base-Base interactions energy: -434.287 where: short stacking energy: -174.902 Base-Backbone interact. energy: -0.344 local terms energy: -193.381921 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -41.071 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: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -999.963975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.963975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.563975 (E_RNA) where: Base-Base interactions energy: -587.924 where: short stacking energy: -270.247 Base-Backbone interact. energy: -0.640 local terms energy: -280.000349 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -51.826 flat angles C4'-P-C4' energy: -59.393 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -75.770 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: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1005.038331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.038331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.038331 (E_RNA) where: Base-Base interactions energy: -611.721 where: short stacking energy: -267.716 Base-Backbone interact. energy: 0.461 local terms energy: -267.777758 where: bonds (distance) C4'-P energy: -53.098 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -69.361 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: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -974.551136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.551136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.551136 (E_RNA) where: Base-Base interactions energy: -570.262 where: short stacking energy: -248.521 Base-Backbone interact. energy: 0.181 local terms energy: -269.469936 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -60.653 flat angles P-C4'-P energy: -43.487 tors. eta vs tors. theta energy: -61.728 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: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -905.580001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.580001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.180001 (E_RNA) where: Base-Base interactions energy: -534.777 where: short stacking energy: -213.565 Base-Backbone interact. energy: 1.179 local terms energy: -240.581763 where: bonds (distance) C4'-P energy: -53.481 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -56.116 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: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -871.837694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.837694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.037694 (E_RNA) where: Base-Base interactions energy: -510.664 where: short stacking energy: -223.811 Base-Backbone interact. energy: 0.308 local terms energy: -224.681664 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -62.339 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: 469 Temperature: 1.150000 Total energy: -819.001706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.001706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.201706 (E_RNA) where: Base-Base interactions energy: -473.024 where: short stacking energy: -181.053 Base-Backbone interact. energy: -0.627 local terms energy: -217.550871 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -44.356 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: 469 Temperature: 1.200000 Total energy: -818.610344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.610344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.410344 (E_RNA) where: Base-Base interactions energy: -465.507 where: short stacking energy: -197.253 Base-Backbone interact. energy: 0.926 local terms energy: -220.828860 where: bonds (distance) C4'-P energy: -52.999 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -50.699 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: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -800.011704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.011704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.011704 (E_RNA) where: Base-Base interactions energy: -443.930 where: short stacking energy: -183.628 Base-Backbone interact. energy: -0.183 local terms energy: -220.898248 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -49.127 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: 469 Temperature: 1.300000 Total energy: -753.813333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.813333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.613333 (E_RNA) where: Base-Base interactions energy: -410.975 where: short stacking energy: -171.317 Base-Backbone interact. energy: 0.410 local terms energy: -210.048858 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -37.034 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: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -756.549181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.549181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.749181 (E_RNA) where: Base-Base interactions energy: -412.445 where: short stacking energy: -182.425 Base-Backbone interact. energy: -1.410 local terms energy: -214.894261 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -51.495 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: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1019.074181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.074181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.274181 (E_RNA) where: Base-Base interactions energy: -602.882 where: short stacking energy: -279.925 Base-Backbone interact. energy: -0.830 local terms energy: -278.561671 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -75.125 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: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -987.580030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.580030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.980030 (E_RNA) where: Base-Base interactions energy: -579.767 where: short stacking energy: -247.697 Base-Backbone interact. energy: 0.786 local terms energy: -278.999911 where: bonds (distance) C4'-P energy: -57.816 bonds (distance) P-C4' energy: -57.664 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -67.663 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: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -929.192946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.192946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.992946 (E_RNA) where: Base-Base interactions energy: -544.063 where: short stacking energy: -237.890 Base-Backbone interact. energy: -1.656 local terms energy: -250.274020 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -62.313 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -61.349 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: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -938.488454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.488454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.088454 (E_RNA) where: Base-Base interactions energy: -545.561 where: short stacking energy: -251.453 Base-Backbone interact. energy: -1.524 local terms energy: -260.003124 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -43.437 tors. eta vs tors. theta energy: -72.048 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: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -883.597324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.597324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.397324 (E_RNA) where: Base-Base interactions energy: -504.658 where: short stacking energy: -223.563 Base-Backbone interact. energy: 0.831 local terms energy: -246.569714 where: bonds (distance) C4'-P energy: -58.555 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -54.047 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: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -842.410787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.410787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.410787 (E_RNA) where: Base-Base interactions energy: -478.735 where: short stacking energy: -212.139 Base-Backbone interact. energy: -0.677 local terms energy: -227.999509 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -50.206 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: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -804.054076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.054076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.054076 (E_RNA) where: Base-Base interactions energy: -439.629 where: short stacking energy: -191.308 Base-Backbone interact. energy: -0.565 local terms energy: -228.859831 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -52.341 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: 470 Temperature: 1.250000 Total energy: -804.951286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.951286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.751286 (E_RNA) where: Base-Base interactions energy: -446.917 where: short stacking energy: -190.132 Base-Backbone interact. energy: -0.522 local terms energy: -224.311743 where: bonds (distance) C4'-P energy: -52.228 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -43.666 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: 470 Temperature: 1.300000 Total energy: -760.405844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.405844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.005844 (E_RNA) where: Base-Base interactions energy: -424.284 where: short stacking energy: -180.300 Base-Backbone interact. energy: -0.993 local terms energy: -203.729363 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -31.786 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: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -739.761263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.761263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.361263 (E_RNA) where: Base-Base interactions energy: -426.260 where: short stacking energy: -175.623 Base-Backbone interact. energy: -0.829 local terms energy: -181.271653 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -36.140 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: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1015.186996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.186996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.186996 (E_RNA) where: Base-Base interactions energy: -580.436 where: short stacking energy: -277.591 Base-Backbone interact. energy: -0.027 local terms energy: -299.724607 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -61.591 flat angles P-C4'-P energy: -44.537 tors. eta vs tors. theta energy: -79.884 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: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -997.448122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.448122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.648122 (E_RNA) where: Base-Base interactions energy: -612.199 where: short stacking energy: -262.648 Base-Backbone interact. energy: -0.813 local terms energy: -256.636560 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -73.119 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: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -930.849639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.849639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.849639 (E_RNA) where: Base-Base interactions energy: -542.468 where: short stacking energy: -230.733 Base-Backbone interact. energy: -2.508 local terms energy: -250.874057 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -59.279 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: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -944.589242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.589242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.789242 (E_RNA) where: Base-Base interactions energy: -559.991 where: short stacking energy: -251.543 Base-Backbone interact. energy: -0.613 local terms energy: -247.184898 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -57.755 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -57.329 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: 471 Temperature: 1.100000 Total energy: -853.909572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.909572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.109572 (E_RNA) where: Base-Base interactions energy: -479.617 where: short stacking energy: -209.479 Base-Backbone interact. energy: -0.368 local terms energy: -237.124810 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -55.821 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: 471 Temperature: 1.150000 Total energy: -872.489318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.489318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.889318 (E_RNA) where: Base-Base interactions energy: -499.761 where: short stacking energy: -223.715 Base-Backbone interact. energy: -0.465 local terms energy: -242.663236 where: bonds (distance) C4'-P energy: -54.309 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -53.105 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: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -805.650933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.650933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.450933 (E_RNA) where: Base-Base interactions energy: -442.602 where: short stacking energy: -196.256 Base-Backbone interact. energy: -0.511 local terms energy: -229.337631 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -45.781 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: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -821.823170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.823170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.623170 (E_RNA) where: Base-Base interactions energy: -463.266 where: short stacking energy: -201.492 Base-Backbone interact. energy: 1.626 local terms energy: -226.983071 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -58.406 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: 471 Temperature: 1.300000 Total energy: -768.955119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.955119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.955119 (E_RNA) where: Base-Base interactions energy: -413.737 where: short stacking energy: -174.891 Base-Backbone interact. energy: -2.131 local terms energy: -218.087012 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -37.884 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: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -757.621381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.621381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.821381 (E_RNA) where: Base-Base interactions energy: -409.993 where: short stacking energy: -173.839 Base-Backbone interact. energy: 5.371 local terms energy: -216.199559 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -41.369 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: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1013.342465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.342465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.542465 (E_RNA) where: Base-Base interactions energy: -589.319 where: short stacking energy: -277.717 Base-Backbone interact. energy: -2.750 local terms energy: -284.473334 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -83.299 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: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1015.239252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.239252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.839252 (E_RNA) where: Base-Base interactions energy: -603.723 where: short stacking energy: -270.490 Base-Backbone interact. energy: -0.423 local terms energy: -279.693704 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -57.228 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -46.310 tors. eta vs tors. theta energy: -72.379 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: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -927.699357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.699357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.899357 (E_RNA) where: Base-Base interactions energy: -530.979 where: short stacking energy: -242.258 Base-Backbone interact. energy: -2.055 local terms energy: -257.864726 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -58.450 flat angles P-C4'-P energy: -42.496 tors. eta vs tors. theta energy: -59.488 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: 472 Temperature: 1.050000 Total energy: -922.601648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.601648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.801648 (E_RNA) where: Base-Base interactions energy: -539.991 where: short stacking energy: -233.994 Base-Backbone interact. energy: -1.407 local terms energy: -244.404311 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -55.171 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: 472 Temperature: 1.100000 Total energy: -877.673137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.673137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.473137 (E_RNA) where: Base-Base interactions energy: -497.733 where: short stacking energy: -221.628 Base-Backbone interact. energy: -1.064 local terms energy: -245.676641 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -60.415 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: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -851.095475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.095475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.695475 (E_RNA) where: Base-Base interactions energy: -470.886 where: short stacking energy: -218.989 Base-Backbone interact. energy: -0.495 local terms energy: -248.314095 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -45.974 tors. eta vs tors. theta energy: -60.924 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: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -823.231791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.231791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.031791 (E_RNA) where: Base-Base interactions energy: -469.454 where: short stacking energy: -193.250 Base-Backbone interact. energy: -0.178 local terms energy: -220.399960 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -43.719 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: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -764.399381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.399381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.199381 (E_RNA) where: Base-Base interactions energy: -418.338 where: short stacking energy: -175.013 Base-Backbone interact. energy: 0.436 local terms energy: -213.296646 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -41.616 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: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -751.855203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.855203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.055203 (E_RNA) where: Base-Base interactions energy: -425.079 where: short stacking energy: -181.979 Base-Backbone interact. energy: 1.229 local terms energy: -200.205229 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -42.283 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: 472 Temperature: 1.350000 Total energy: -739.785761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.785761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.185761 (E_RNA) where: Base-Base interactions energy: -422.622 where: short stacking energy: -170.734 Base-Backbone interact. energy: -1.309 local terms energy: -186.254784 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -36.086 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: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1014.931245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.931245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.131245 (E_RNA) where: Base-Base interactions energy: -590.089 where: short stacking energy: -286.546 Base-Backbone interact. energy: -1.327 local terms energy: -286.715227 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -65.498 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -76.227 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1012.377559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.377559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.777559 (E_RNA) where: Base-Base interactions energy: -614.439 where: short stacking energy: -259.867 Base-Backbone interact. energy: -1.073 local terms energy: -267.265097 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -56.113 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -68.394 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: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -927.450273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.450273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.450273 (E_RNA) where: Base-Base interactions energy: -545.232 where: short stacking energy: -239.086 Base-Backbone interact. energy: -1.250 local terms energy: -245.968046 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -52.094 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: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -894.946350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.946350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.946350 (E_RNA) where: Base-Base interactions energy: -512.856 where: short stacking energy: -232.935 Base-Backbone interact. energy: -0.172 local terms energy: -246.917815 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -61.505 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: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -880.088333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.088333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.888333 (E_RNA) where: Base-Base interactions energy: -496.591 where: short stacking energy: -210.573 Base-Backbone interact. energy: 0.516 local terms energy: -250.813896 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -61.320 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -49.011 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: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -846.001102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.001102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.001102 (E_RNA) where: Base-Base interactions energy: -471.565 where: short stacking energy: -208.065 Base-Backbone interact. energy: 0.400 local terms energy: -239.835948 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -52.419 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: 473 Temperature: 1.200000 Total energy: -824.992207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.992207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.992207 (E_RNA) where: Base-Base interactions energy: -464.082 where: short stacking energy: -207.514 Base-Backbone interact. energy: -0.833 local terms energy: -225.077156 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -56.223 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: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -781.325455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.325455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.125455 (E_RNA) where: Base-Base interactions energy: -431.416 where: short stacking energy: -183.181 Base-Backbone interact. energy: -0.645 local terms energy: -216.065114 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -46.944 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: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -736.526571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.526571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.926571 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -168.929 Base-Backbone interact. energy: -1.263 local terms energy: -184.008757 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -35.823 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: 473 Temperature: 1.350000 Total energy: -725.228523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.228523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.228523 (E_RNA) where: Base-Base interactions energy: -416.376 where: short stacking energy: -163.492 Base-Backbone interact. energy: -1.050 local terms energy: -172.803190 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -24.631 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: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1017.131501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.131501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.531501 (E_RNA) where: Base-Base interactions energy: -623.425 where: short stacking energy: -279.027 Base-Backbone interact. energy: 0.093 local terms energy: -264.199213 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -55.995 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -76.484 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: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1003.499348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.499348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.499348 (E_RNA) where: Base-Base interactions energy: -600.259 where: short stacking energy: -270.897 Base-Backbone interact. energy: -0.317 local terms energy: -267.923249 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -54.128 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -80.778 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: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -957.904342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.904342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.104342 (E_RNA) where: Base-Base interactions energy: -570.096 where: short stacking energy: -260.376 Base-Backbone interact. energy: 2.043 local terms energy: -253.051169 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -71.165 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: 474 Temperature: 1.050000 Total energy: -879.164459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.164459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.164459 (E_RNA) where: Base-Base interactions energy: -503.236 where: short stacking energy: -228.354 Base-Backbone interact. energy: 0.193 local terms energy: -241.121526 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -45.095 tors. eta vs tors. theta energy: -58.283 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: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -907.896322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.896322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.096322 (E_RNA) where: Base-Base interactions energy: -529.455 where: short stacking energy: -239.824 Base-Backbone interact. energy: -0.413 local terms energy: -241.228634 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -57.965 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -66.023 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: 474 Temperature: 1.150000 Total energy: -868.129619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.129619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.329619 (E_RNA) where: Base-Base interactions energy: -506.660 where: short stacking energy: -200.179 Base-Backbone interact. energy: -2.149 local terms energy: -222.520791 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -43.171 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: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -835.732849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.732849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.532849 (E_RNA) where: Base-Base interactions energy: -471.456 where: short stacking energy: -208.909 Base-Backbone interact. energy: -1.112 local terms energy: -229.964706 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -42.898 tors. eta vs tors. theta energy: -56.090 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: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -795.011834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.011834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.011834 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -195.516 Base-Backbone interact. energy: -0.596 local terms energy: -219.687343 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -49.641 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: 474 Temperature: 1.300000 Total energy: -722.976078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.976078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.376078 (E_RNA) where: Base-Base interactions energy: -405.094 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.697 local terms energy: -187.585133 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -32.221 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: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -715.110843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.110843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.310843 (E_RNA) where: Base-Base interactions energy: -398.304 where: short stacking energy: -152.918 Base-Backbone interact. energy: -1.587 local terms energy: -178.419630 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -26.642 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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1027.627417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.627417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.027417 (E_RNA) where: Base-Base interactions energy: -626.139 where: short stacking energy: -274.511 Base-Backbone interact. energy: 1.609 local terms energy: -273.498069 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -45.858 tors. eta vs tors. theta energy: -79.569 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: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -976.034407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.034407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.234407 (E_RNA) where: Base-Base interactions energy: -581.316 where: short stacking energy: -264.239 Base-Backbone interact. energy: -1.079 local terms energy: -256.839276 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -68.718 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: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -984.276945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.276945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.276945 (E_RNA) where: Base-Base interactions energy: -587.270 where: short stacking energy: -266.109 Base-Backbone interact. energy: -0.671 local terms energy: -261.335909 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -73.723 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: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -902.951620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.951620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.551620 (E_RNA) where: Base-Base interactions energy: -536.116 where: short stacking energy: -239.154 Base-Backbone interact. energy: -1.594 local terms energy: -233.841837 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -61.073 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: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -868.413514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.413514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.413514 (E_RNA) where: Base-Base interactions energy: -491.266 where: short stacking energy: -214.667 Base-Backbone interact. energy: -0.496 local terms energy: -241.651440 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -56.265 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: 475 Temperature: 1.150000 Total energy: -851.329674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.329674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.729674 (E_RNA) where: Base-Base interactions energy: -493.584 where: short stacking energy: -206.038 Base-Backbone interact. energy: -1.522 local terms energy: -226.622937 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -51.805 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: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -825.612580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.612580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.812580 (E_RNA) where: Base-Base interactions energy: -457.641 where: short stacking energy: -178.319 Base-Backbone interact. energy: 0.810 local terms energy: -231.981481 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -55.903 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -42.053 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: 475 Temperature: 1.250000 Total energy: -770.801363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.801363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.401363 (E_RNA) where: Base-Base interactions energy: -427.249 where: short stacking energy: -183.749 Base-Backbone interact. energy: -0.703 local terms energy: -211.449321 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -47.825 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: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -756.649096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.649096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.249096 (E_RNA) where: Base-Base interactions energy: -423.277 where: short stacking energy: -173.894 Base-Backbone interact. energy: -0.660 local terms energy: -201.311564 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -39.157 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: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -723.968930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.968930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.568930 (E_RNA) where: Base-Base interactions energy: -406.510 where: short stacking energy: -170.073 Base-Backbone interact. energy: 0.413 local terms energy: -186.472045 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -34.727 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: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1031.278770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.278770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.878770 (E_RNA) where: Base-Base interactions energy: -625.119 where: short stacking energy: -276.506 Base-Backbone interact. energy: -1.745 local terms energy: -273.014685 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -58.566 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -75.637 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: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -977.407936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.407936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.407936 (E_RNA) where: Base-Base interactions energy: -572.968 where: short stacking energy: -259.626 Base-Backbone interact. energy: -2.723 local terms energy: -266.716721 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -57.348 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -70.248 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: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -954.166182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.166182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.366182 (E_RNA) where: Base-Base interactions energy: -540.422 where: short stacking energy: -243.601 Base-Backbone interact. energy: -0.486 local terms energy: -276.457950 where: bonds (distance) C4'-P energy: -54.902 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -61.641 flat angles P-C4'-P energy: -44.723 tors. eta vs tors. theta energy: -72.741 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: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -951.743220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.743220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.143220 (E_RNA) where: Base-Base interactions energy: -561.021 where: short stacking energy: -253.909 Base-Backbone interact. energy: -0.609 local terms energy: -260.513415 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -57.618 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -69.165 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: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -865.523536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.523536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.923536 (E_RNA) where: Base-Base interactions energy: -505.448 where: short stacking energy: -212.599 Base-Backbone interact. energy: 2.650 local terms energy: -233.125333 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -57.363 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: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -849.685442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.685442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.485442 (E_RNA) where: Base-Base interactions energy: -502.139 where: short stacking energy: -209.090 Base-Backbone interact. energy: 2.766 local terms energy: -217.112605 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -47.323 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: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -799.157091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.157091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.157091 (E_RNA) where: Base-Base interactions energy: -445.051 where: short stacking energy: -188.413 Base-Backbone interact. energy: -1.375 local terms energy: -217.731281 where: bonds (distance) C4'-P energy: -53.962 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -40.115 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: 476 Temperature: 1.250000 Total energy: -788.116682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.116682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.116682 (E_RNA) where: Base-Base interactions energy: -441.542 where: short stacking energy: -185.130 Base-Backbone interact. energy: -0.656 local terms energy: -210.918566 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -45.379 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: 476 Temperature: 1.300000 Total energy: -785.409033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.409033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.009033 (E_RNA) where: Base-Base interactions energy: -453.910 where: short stacking energy: -191.558 Base-Backbone interact. energy: -0.637 local terms energy: -199.462575 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -50.716 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -43.448 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: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -759.755503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.755503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.755503 (E_RNA) where: Base-Base interactions energy: -426.097 where: short stacking energy: -185.766 Base-Backbone interact. energy: 0.157 local terms energy: -198.814700 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -37.148 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: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1035.075174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.075174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.675174 (E_RNA) where: Base-Base interactions energy: -627.985 where: short stacking energy: -265.083 Base-Backbone interact. energy: -1.368 local terms energy: -274.322622 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -57.649 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -74.572 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: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -989.274177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.274177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.474177 (E_RNA) where: Base-Base interactions energy: -573.341 where: short stacking energy: -274.399 Base-Backbone interact. energy: 0.416 local terms energy: -279.549467 where: bonds (distance) C4'-P energy: -54.145 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -75.554 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: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -961.606001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.606001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.606001 (E_RNA) where: Base-Base interactions energy: -543.756 where: short stacking energy: -251.545 Base-Backbone interact. energy: -0.469 local terms energy: -282.380406 where: bonds (distance) C4'-P energy: -57.574 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -60.860 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -71.560 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: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -948.111156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.111156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.111156 (E_RNA) where: Base-Base interactions energy: -553.794 where: short stacking energy: -260.333 Base-Backbone interact. energy: -0.721 local terms energy: -258.595669 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -69.914 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: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -880.857806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.857806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.857806 (E_RNA) where: Base-Base interactions energy: -511.570 where: short stacking energy: -210.535 Base-Backbone interact. energy: -1.962 local terms energy: -232.325826 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -53.977 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: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -833.533979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.533979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.533979 (E_RNA) where: Base-Base interactions energy: -467.333 where: short stacking energy: -198.058 Base-Backbone interact. energy: -1.102 local terms energy: -230.099094 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -50.513 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: 477 Temperature: 1.200000 Total energy: -840.281777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.281777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.481777 (E_RNA) where: Base-Base interactions energy: -478.018 where: short stacking energy: -206.805 Base-Backbone interact. energy: 0.225 local terms energy: -225.689251 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -54.041 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: 477 Temperature: 1.250000 Total energy: -792.055667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.055667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.455667 (E_RNA) where: Base-Base interactions energy: -467.401 where: short stacking energy: -194.567 Base-Backbone interact. energy: -0.454 local terms energy: -194.601280 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -36.946 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: 477 Temperature: 1.300000 Total energy: -779.692061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.692061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.492061 (E_RNA) where: Base-Base interactions energy: -445.918 where: short stacking energy: -191.664 Base-Backbone interact. energy: 1.108 local terms energy: -201.682517 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -38.952 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: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -730.148162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.148162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.148162 (E_RNA) where: Base-Base interactions energy: -395.776 where: short stacking energy: -168.797 Base-Backbone interact. energy: -1.153 local terms energy: -198.219217 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -38.579 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: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1021.703881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.703881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.703881 (E_RNA) where: Base-Base interactions energy: -589.728 where: short stacking energy: -272.296 Base-Backbone interact. energy: -0.440 local terms energy: -296.536047 where: bonds (distance) C4'-P energy: -54.417 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -61.343 flat angles P-C4'-P energy: -48.181 tors. eta vs tors. theta energy: -75.688 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: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1003.092137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.092137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.692137 (E_RNA) where: Base-Base interactions energy: -601.521 where: short stacking energy: -238.364 Base-Backbone interact. energy: -1.028 local terms energy: -269.142448 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -63.499 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: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -951.590859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.590859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.590859 (E_RNA) where: Base-Base interactions energy: -537.354 where: short stacking energy: -245.063 Base-Backbone interact. energy: -1.465 local terms energy: -277.771587 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -71.448 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: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -967.103578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.103578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.103578 (E_RNA) where: Base-Base interactions energy: -565.764 where: short stacking energy: -269.098 Base-Backbone interact. energy: -1.232 local terms energy: -265.107182 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -77.089 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: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -895.268161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.268161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.468161 (E_RNA) where: Base-Base interactions energy: -529.129 where: short stacking energy: -228.800 Base-Backbone interact. energy: -0.685 local terms energy: -228.653907 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -58.767 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: 478 Temperature: 1.150000 Total energy: -847.519383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.519383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.319383 (E_RNA) where: Base-Base interactions energy: -489.345 where: short stacking energy: -207.388 Base-Backbone interact. energy: 0.147 local terms energy: -225.121907 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -55.145 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: 478 Temperature: 1.200000 Total energy: -837.072171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.072171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.072171 (E_RNA) where: Base-Base interactions energy: -493.240 where: short stacking energy: -214.485 Base-Backbone interact. energy: 0.854 local terms energy: -209.685632 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -54.581 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: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -805.317323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.317323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.117323 (E_RNA) where: Base-Base interactions energy: -467.742 where: short stacking energy: -206.479 Base-Backbone interact. energy: 1.579 local terms energy: -205.954910 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -46.703 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: 478 Temperature: 1.300000 Total energy: -792.614983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.614983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.414983 (E_RNA) where: Base-Base interactions energy: -441.551 where: short stacking energy: -174.904 Base-Backbone interact. energy: -0.827 local terms energy: -217.037200 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -45.307 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: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -735.236258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.236258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.036258 (E_RNA) where: Base-Base interactions energy: -402.059 where: short stacking energy: -157.732 Base-Backbone interact. energy: -0.862 local terms energy: -199.114370 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -41.252 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: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1009.389825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.389825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.589825 (E_RNA) where: Base-Base interactions energy: -590.584 where: short stacking energy: -281.612 Base-Backbone interact. energy: -1.061 local terms energy: -280.945100 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -59.960 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -78.693 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: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1013.149681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.149681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.549681 (E_RNA) where: Base-Base interactions energy: -626.897 where: short stacking energy: -258.460 Base-Backbone interact. energy: -2.080 local terms energy: -254.572687 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -64.690 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: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -969.876560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.876560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.876560 (E_RNA) where: Base-Base interactions energy: -568.033 where: short stacking energy: -257.976 Base-Backbone interact. energy: 0.858 local terms energy: -267.701318 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -71.868 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: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -923.839618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.839618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.839618 (E_RNA) where: Base-Base interactions energy: -547.494 where: short stacking energy: -234.457 Base-Backbone interact. energy: 2.153 local terms energy: -243.498492 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -51.840 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -60.618 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: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -933.016449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.016449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.816449 (E_RNA) where: Base-Base interactions energy: -535.150 where: short stacking energy: -258.286 Base-Backbone interact. energy: -0.540 local terms energy: -264.126481 where: bonds (distance) C4'-P energy: -54.860 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -59.280 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -73.344 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: 479 Temperature: 1.150000 Total energy: -861.450643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.450643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.450643 (E_RNA) where: Base-Base interactions energy: -496.073 where: short stacking energy: -224.740 Base-Backbone interact. energy: -1.234 local terms energy: -229.143741 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -56.598 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: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -829.463356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.463356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.463356 (E_RNA) where: Base-Base interactions energy: -475.271 where: short stacking energy: -203.566 Base-Backbone interact. energy: -1.110 local terms energy: -218.082310 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -50.183 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: 479 Temperature: 1.250000 Total energy: -812.381520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.381520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.381520 (E_RNA) where: Base-Base interactions energy: -463.063 where: short stacking energy: -186.731 Base-Backbone interact. energy: 1.144 local terms energy: -215.462689 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -37.979 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: 479 Temperature: 1.300000 Total energy: -779.812336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.812336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.012336 (E_RNA) where: Base-Base interactions energy: -416.950 where: short stacking energy: -174.290 Base-Backbone interact. energy: 0.047 local terms energy: -226.109844 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -54.671 flat angles C4'-P-C4' energy: -56.967 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -36.475 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: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -746.427279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.427279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.227279 (E_RNA) where: Base-Base interactions energy: -427.076 where: short stacking energy: -182.081 Base-Backbone interact. energy: -1.026 local terms energy: -185.124688 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -38.478 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) out arg RESULTS//1/GU_Apt_G1-cf2c00af_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1014.094123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.094123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.294123 (E_RNA) where: Base-Base interactions energy: -593.875 where: short stacking energy: -268.074 Base-Backbone interact. energy: -0.148 local terms energy: -283.271865 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -45.159 tors. eta vs tors. theta energy: -80.877 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: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1016.274817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.274817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.674817 (E_RNA) where: Base-Base interactions energy: -615.960 where: short stacking energy: -248.348 Base-Backbone interact. energy: -1.481 local terms energy: -269.234220 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -58.666 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -64.509 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: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -930.962590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.962590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.162590 (E_RNA) where: Base-Base interactions energy: -531.477 where: short stacking energy: -239.998 Base-Backbone interact. energy: -0.952 local terms energy: -261.733347 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -63.410 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: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -920.336834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.336834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.136834 (E_RNA) where: Base-Base interactions energy: -522.667 where: short stacking energy: -245.252 Base-Backbone interact. energy: -1.228 local terms energy: -263.242317 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -71.035 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: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -913.413340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.413340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.613340 (E_RNA) where: Base-Base interactions energy: -521.411 where: short stacking energy: -232.937 Base-Backbone interact. energy: -1.117 local terms energy: -254.085854 where: bonds (distance) C4'-P energy: -58.323 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -66.191 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: 480 Temperature: 1.150000 Total energy: -861.425835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.425835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.425835 (E_RNA) where: Base-Base interactions energy: -469.046 where: short stacking energy: -206.725 Base-Backbone interact. energy: -0.830 local terms energy: -256.550298 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -59.754 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -58.055 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: 480 Temperature: 1.200000 Total energy: -803.183548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.183548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.983548 (E_RNA) where: Base-Base interactions energy: -464.421 where: short stacking energy: -193.664 Base-Backbone interact. energy: -0.992 local terms energy: -204.570633 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -46.901 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: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -794.831845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.831845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.831845 (E_RNA) where: Base-Base interactions energy: -442.955 where: short stacking energy: -196.504 Base-Backbone interact. energy: -0.820 local terms energy: -216.057504 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -48.913 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: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -771.416336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.416336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.416336 (E_RNA) where: Base-Base interactions energy: -432.379 where: short stacking energy: -175.001 Base-Backbone interact. energy: -1.218 local terms energy: -202.819035 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -46.244 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: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -742.066034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.066034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.666034 (E_RNA) where: Base-Base interactions energy: -409.543 where: short stacking energy: -178.788 Base-Backbone interact. energy: -0.579 local terms energy: -200.544072 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -48.234 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)